Yaml writer addition

[rwest]

Motivation or Problem

Previously, RMG created CHEMKIN files as outputs when generating a mechanism. The final CHEMKIN file for a mechanism is then converted to a CTI file, which can be used in Cantera simulations. When dealing with more complex mechanisms, RMG has a problem converting the final CHEMKIN file to a CTI file (because of numerous unmarked duplicate reactions in CHEMKIN file). To fix this issue, the CHEMKIN file has to be manually edited before file conversion can take place. This is time-consuming and tedious. Additionally, CTI input files are depreciated in Cantera 2.5 and will be removed in Cantera 3.0. For those using Cantera, it would be beneficial if RMG could directly output Cantera-formatted YAML files.

The goal is to natively write cantera-compatible YAML files

Description of Changes

This renames rmgpy.yml module to be rmgpy.yaml_rms and adds a rmgpy.yaml_cantera.
Currently it functions by creating Cantera objects for things in memory, and having Cantera turn them into appropriate yaml.
Benefit is the "don't repeat yourself" approach. If we already want to maintain a direct-to-cantera-object mapping, and cantera already maintain an object-to-yaml mapping, then we could just re-use both, ensuring all the parts stay working.
Drawback is probably inefficiency. We could probably just use string templates for many of these cases and make it a whole lot faster.

Testing

There's a new test, as part of this PR.

History/Context

For context, can refer do discussion on these:
#2321 Created a YAML writer.
#2770 Created some tests for it.

Both PRs got a bit messed up with force pushing their branches, so are closed and archived.
The commits now live in this PR

[Copilot]

Pull Request Overview

Adds native YAML output support for Cantera, renames the existing RMS YAML writer module, and introduces tests to validate YAML outputs.

• Renamed rmgpy.yml → rmgpy.yaml_rms and updated function names (write_yml→write_rms, convert_chemkin_to_yml→convert_chemkin_to_rms).
• Added a new Cantera-compatible YAML writer in rmgpy.yaml_cantera.
• Introduced tests and a comparison utility (CompareYaml) for validating species and reaction data between RMS and Cantera YAML outputs.

Reviewed Changes

Copilot reviewed 8 out of 8 changed files in this pull request and generated 1 comment.

Show a summary per file

File	Description
test/rmgpy/yaml_writer/test_yaml.py	Added pytest fixtures and tests for comparing YAML data
test/rmgpy/yaml_writer/compare_yaml_outputs.py	New utility to load, normalize, and compare YAML outputs
rmgpy/yaml_rms.py	Renamed functions for RMS YAML output and updated calls
rmgpy/yaml_cantera.py	New module: writes RMG model to Cantera-compatible YAML
rmgpy/rmg/main.py	Updated imports and attached CanteraWriter listener
rmgpy/reaction.py	Updated Cython declares to use Molecule/Atom types

Comments suppressed due to low confidence (3)

rmgpy/yaml_rms.py:52

• convert_chemkin_to_rms should call write_rms instead of write_yml since write_yml was renamed to write_rms.

write_yml(spcs, rxns, path=output)

test/rmgpy/yaml_writer/compare_yaml_outputs.py:96

• [nitpick] Hard-coding phase positions for gas and surface counts is brittle; consider iterating over the phase count dictionaries to compare all phases dynamically.

count_diff = {'gas': count_per_phase1[f"specie_count_{phase_names1[0]}"] - count_per_phase2[f"specie_count_{phase_names2[0]}"] ... }

test/rmgpy/yaml_writer/compare_yaml_outputs.py:8

• [nitpick] Hard-coded test file paths make tests fragile; consider constructing paths relative to the test directory using pathlib or pytest fixtures.

    yaml_files = { 'yaml1': ['RMG_yaml_writer_addition/RMG-Py/test/rmgpy/test_data/...'] }

[Copilot]

[nitpick] Avoid using wildcard imports in tests; explicitly import CompareYaml to improve readability and avoid namespace collisions.

Suggested change

	from compare_yaml_outputs import *
	from compare_yaml_outputs import CompareYaml

[rwest]

I expected there would be problems.

During the regression tests we get a Segmentation fault (core dumped), minimal_surface Failed to Execute.
Strangely minimal_surface does not use RMS (though it still builds julia stuff), and some of the previous RMS simulations seemed to work. And it runs fine on my intel macbook pro.

Did the segfault's that @JacksonBurns ran into with Cantera/RMS conflicting in #2741 look similar to this?

[github-actions]

Regression Testing Results

⚠️ One or more regression tests failed.
Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:07
Current: Execution time (DD:HH:MM:SS): 00:00:00:50
Reference: Memory used: 2756.31 MB
Current: Memory used: 2124.30 MB

aromatics Passed Core Comparison ✅

Original model has 15 species.
Test model has 15 species. ✅
Original model has 11 reactions.
Test model has 11 reactions. ✅

aromatics Failed Edge Comparison ❌

Original model has 106 species.
Test model has 106 species. ✅
Original model has 358 reactions.
Test model has 358 reactions. ✅

Non-identical thermo! ❌
original: C1=CC2C=CC=1C=C2
tested: C1=CC2C=CC=1C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
164.90	80.93	22.21	28.97	35.25	40.69	48.70	53.97	64.36
129.39	79.85	22.98	30.09	36.61	42.21	50.22	55.39	65.95

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(124cyclohexatriene)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(1,4-Cyclohexadiene)

Non-identical kinetics! ❌
original:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-3.00	-0.74	0.70	1.71	3.07	3.97	5.33	6.15
k(T):	4.24	4.69	5.05	5.33	5.79	6.14	6.78	7.23

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(9.943,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: [H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-7.44	-4.08	-2.05	-0.69	1.02	2.06	3.46	4.18
k(T):	5.77	5.83	5.88	5.92	5.97	6.02	6.10	6.16

kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(18.137,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0 Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O
Multiplied by reaction path degeneracy 3.0
Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: [CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-7.17	-3.66	-1.56	-0.16	1.60	2.65	4.05	4.75
k(T):	4.06	4.76	5.18	5.46	5.81	6.02	6.30	6.44

kinetics: Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(19.262,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(3.841,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-30.48	-21.35	-15.79	-12.03	-7.23	-4.28	-0.16	2.03
k(T):	-4.55	-1.90	-0.23	0.94	2.49	3.50	5.02	5.92

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-31.23	-21.91	-16.23	-12.40	-7.51	-4.50	-0.31	1.91
k(T):	-5.30	-2.46	-0.68	0.57	2.21	3.28	4.87	5.80

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(48.686,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(13.089,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-27.24	-18.91	-13.84	-10.40	-6.02	-3.30	0.48	2.51
k(T):	-1.38	0.48	1.67	2.52	3.68	4.45	5.66	6.39

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(43.208,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(7.718,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: [CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-11.95	-7.61	-5.01	-3.27	-1.10	0.20	1.93	2.80
k(T):	-0.49	0.99	1.87	2.46	3.19	3.64	4.23	4.52

kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(23.821,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.084,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-12.28	-7.86	-5.21	-3.44	-1.23	0.10	1.87	2.75
k(T):	-0.66	0.85	1.76	2.37	3.13	3.58	4.19	4.49

kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(24.273,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.328,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-30.44	-21.32	-15.76	-12.01	-7.22	-4.26	-0.16	2.03
k(T):	-4.51	-1.87	-0.20	0.96	2.51	3.52	5.03	5.92

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.606,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.01,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-32.11	-22.57	-16.76	-12.84	-7.84	-4.76	-0.49	1.78
k(T):	-6.18	-3.12	-1.20	0.13	1.88	3.01	4.70	5.67

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(49.895,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(14.299,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-33.97	-23.97	-17.88	-13.77	-8.54	-5.32	-0.86	1.50
k(T):	-8.04	-4.52	-2.32	-0.81	1.18	2.46	4.32	5.39

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(52.457,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(16.86,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-30.48	-21.35	-15.79	-12.03	-7.23	-4.28	-0.16	2.03
k(T):	-4.55	-1.90	-0.23	0.94	2.49	3.50	5.02	5.92

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-19.49	-12.98	-9.00	-6.29	-2.81	-0.64	2.42	4.08
k(T):	3.96	4.60	5.07	5.43	5.98	6.39	7.11	7.60

kinetics: Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(33.226,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0 Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(1.036,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 9.0
Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 9.0

Details

Observables Test Case: Aromatics Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:21
Current: Execution time (DD:HH:MM:SS): 00:00:01:56
Reference: Memory used: 2862.43 MB
Current: Memory used: 2187.76 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 241 reactions.
Test model has 241 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1590 reactions.
Test model has 1590 reactions. ✅

Non-identical kinetics! ❌
original:
rxn: CCC(CC)O[O](37) + CCCCCO[O](36) <=> oxygen(1) + CCC([O])CC(67) + CCCCC[O](69) origin: Peroxyl_Disproportionation
tested:
rxn: CCC(CC)O[O](35) + CCCCCO[O](37) <=> oxygen(1) + CCC([O])CC(69) + CCCCC[O](67) origin: Peroxyl_Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	3.54	4.28	4.73	5.02	5.39	5.62	5.91	6.06
k(T):	7.83	7.49	7.23	7.02	6.68	6.42	5.95	5.61

kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(4.064,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R""")
kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing""")
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing

Details

Observables Test Case: liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:27
Current: Execution time (DD:HH:MM:SS): 00:00:01:01
Reference: Memory used: 2860.71 MB
Current: Memory used: 2187.15 MB

nitrogen Passed Core Comparison ✅

Original model has 41 species.
Test model has 41 species. ✅
Original model has 360 reactions.
Test model has 360 reactions. ✅

nitrogen Passed Edge Comparison ✅

Original model has 133 species.
Test model has 133 species. ✅
Original model has 983 reactions.
Test model has 983 reactions. ✅

Details

Observables Test Case: NC Comparison

✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions!

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:30
Current: Execution time (DD:HH:MM:SS): 00:00:01:39
Reference: Memory used: 2736.71 MB
Current: Memory used: 2076.72 MB

oxidation Passed Core Comparison ✅

Original model has 59 species.
Test model has 59 species. ✅
Original model has 694 reactions.
Test model has 694 reactions. ✅

oxidation Passed Edge Comparison ✅

Original model has 230 species.
Test model has 230 species. ✅
Original model has 1526 reactions.
Test model has 1526 reactions. ✅

Details

Observables Test Case: Oxidation Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

oxidation Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:56
Current: Execution time (DD:HH:MM:SS): 00:00:00:40
Reference: Memory used: 2840.98 MB
Current: Memory used: 2214.36 MB

sulfur Passed Core Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 74 reactions.
Test model has 74 reactions. ✅

sulfur Failed Edge Comparison ❌

Original model has 89 species.
Test model has 89 species. ✅
Original model has 227 reactions.
Test model has 227 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary
The tested model has 1 reactions that the original model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

Details

Observables Test Case: SO2 Comparison

The following observables did not match:

❌ Observable species O=S=O varied by more than 0.100 on average between old model SO2(15) and new model SO2(15) in condition 1.

⚠️ The following reaction conditions had some discrepancies:
Condition 1:
Reactor Type: IdealGasReactor
Reaction Time: 0.01 s
T0: 900 K
P0: 30 bar
Initial Mole Fractions: {'S': 0.000756, '[O][O]': 0.00129, 'N#N': 0.997954}

sulfur Failed Observable Testing ❌

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:39
Current: Execution time (DD:HH:MM:SS): 00:00:00:26
Reference: Memory used: 2926.44 MB
Current: Memory used: 2308.42 MB

superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 21 reactions.
Test model has 21 reactions. ✅

superminimal Failed Edge Comparison ❌

Original model has 18 species.
Test model has 18 species. ✅
Original model has 28 reactions.
Test model has 28 reactions. ✅

Non-identical thermo! ❌
original: [O]OOO
tested: [O]OOO

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
20.55	73.45	16.83	18.19	18.99	19.52	20.44	21.47	23.15
20.55	74.76	16.83	18.19	18.99	19.52	20.44	21.47	23.15

Identical thermo comments:
thermo: QM MopacMolPM3 calculation attempt 1 + radical(ROOJ)

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:25
Current: Execution time (DD:HH:MM:SS): 00:00:01:19
Reference: Memory used: 3471.72 MB
Current: Memory used: 2293.48 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

Details

Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:06:14
Current: Execution time (DD:HH:MM:SS): 00:00:17:38
Reference: Memory used: 3467.10 MB
Current: Memory used: 2511.62 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 37 species.
Test model has 35 species. ❌
Original model has 202 reactions.
Test model has 142 reactions. ❌
The original model has 10 species that the tested model does not have. ❌
spc: C=CC(18)
spc: CC(=O)CC(C)OO(95)
spc: CC(CC(C)OO)OO(98)
spc: C=CCC(C)O(152)
spc: CCCOO
spc: CCC(156)
spc: CCCOO(159)
spc: CCCO
spc: CCC=O(180)
spc: C=O(191)
The tested model has 8 species that the original model does not have. ❌
spc: CH3
spc: CC=CCC(16)
spc: [CH2]CC(CC)OO(38)
spc: CCC([O])CC(44)
spc: C[CH]CCCOO(65)
spc: [CH2]CCCCOO(66)
spc: CCCCCO
spc: CC=CC(C)OO(88)
The original model has 109 reactions that the tested model does not have. ❌
rxn: oxygen(1) + O(42) <=> [OH](25) + [O]O(13) origin: H_Abstraction
rxn: [OH](25) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: [OH](25) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](25) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: CC(CC(C)OO)O[O](91) <=> [OH](25) + CC(=O)CC(C)OO(95) origin: intra_H_migration
rxn: CC(CC(C)OO)O[O](91) <=> [OH](25) + CC(=O)CC(C)OO(95) origin: intra_H_migration
rxn: [O]O(13) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + O(42) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: CC[CH]CC(7) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CC(C)OO)O[O](91) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [O]O(13) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCC(C)O[O](20) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCC(CC)OO(27) origin: H_Abstraction
rxn: OO(23) + CC(CC(C)OO)O[O](91) <=> [O]O(13) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCCCO[O](61) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CC(CC(C)OO)OO(98) <=> O(42) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [O]O(13) + C[CH]CC(C)OO(34) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + CC(CC(C)OO)O[O](91) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CCCC(C)OO(24) + CC(CC(C)OO)OO(98) <=> O(42) + CCCC(C)[O](41) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CC(CC(C)OO)OO(98) <=> [OH](25) + O(42) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(18) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + [CH2]CC(5) <=> OO(23) + C=CC(18) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]CC(7) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: [CH2]CC(5) + CCCC(C)O[O](20) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + CCC(CC)O[O](22) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: [OH](25) + [CH2]CC(5) <=> O(42) + C=CC(18) origin: Disproportionation
rxn: [CH2]CC(5) + CCCCCO[O](61) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CC(C)OO(34) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + CC(CC(C)OO)O[O](91) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + pentane(2) <=> CCC(156) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]CC(5) + pentane(2) <=> CCC(156) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC(156) + [CH2]CCCC(12) <=> [CH2]CC(5) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(156) + C=CCCC(17) origin: Disproportionation
rxn: [O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(156) origin: H_Abstraction
rxn: [CH2]CC(5) + [CH2]CCCC(12) <=> CCC(156) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CC(5) + CCCC(C)OO(24) <=> CCC(156) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCC(C)OO(24) <=> CCC(156) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC(CC)OO(27) <=> CCC(156) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: OO(23) + [CH2]CC(5) <=> [O]O(13) + CCC(156) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(78) <=> CCC(156) + CCCCCO[O](61) origin: H_Abstraction
rxn: [OH](25) + CCC(156) <=> O(42) + [CH2]CC(5) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CC(C)OO)OO(98) <=> CCC(156) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH2]CC(5) + [CH2]CC(5) <=> C=CC(18) + CCC(156) origin: Disproportionation
rxn: CCCO[O](154) <=> oxygen(1) + [CH2]CC(5) origin: R_Recombination
rxn: CCCO[O](154) <=> [O]O(13) + C=CC(18) origin: HO2_Elimination_from_PeroxyRadical
rxn: [O]O(13) + CCCO[O](154) <=> oxygen(1) + [OH](25) + CCC[O](179) origin: Peroxyl_Disproportionation
rxn: CCCO[O](154) + CCCC(C)O[O](20) <=> oxygen(1) + CCC[O](179) + CCCC(C)[O](41) origin: Peroxyl_Disproportionation
rxn: CCCO[O](154) + CCCO[O](154) <=> oxygen(1) + CCC[O](179) + CCC[O](179) origin: Peroxyl_Disproportionation
rxn: [O]O(13) + [CH2]CC(5) <=> CCCOO(159) origin: R_Recombination
rxn: CCCOO(159) + CC[CH]CC(7) <=> CCCO[O](154) + pentane(2) origin: H_Abstraction
rxn: CCCOO(159) + C[CH]CCC(11) <=> CCCO[O](154) + pentane(2) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCCC(12) <=> CCCO[O](154) + pentane(2) origin: H_Abstraction
rxn: CCCO[O](154) + C[CH]CCC(11) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: [O]O(13) + CCCO[O](154) <=> oxygen(1) + CCCOO(159) origin: H_Abstraction
rxn: CCCO[O](154) + [CH2]CCCC(12) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: CCCOO(159) + CCCC(C)O[O](20) <=> CCCO[O](154) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(159) + C[CH]CC(C)OO(34) <=> CCCO[O](154) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(159) + CCC(CC)O[O](22) <=> CCCO[O](154) + CCC(CC)OO(27) origin: H_Abstraction
rxn: OO(23) + CCCO[O](154) <=> [O]O(13) + CCCOO(159) origin: H_Abstraction
rxn: CCCOO(159) + CCCCCO[O](61) <=> CCCO[O](154) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CCCOO(159) <=> O(42) + CCCO[O](154) origin: H_Abstraction
rxn: CCCO[O](154) + CC(CC(C)OO)OO(98) <=> CCCOO(159) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCO[O](154) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: [CH2]CC(5) + CCCOO(159) <=> CCCO[O](154) + CCC(156) origin: H_Abstraction
rxn: oxygen(1) + [CH2]CCC(C)O(132) <=> [O]O(13) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + [CH2]CCC(C)O(132) <=> OO(23) + C=CCC(C)O(152) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCCC(C)O[O](20) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCC(CC)O[O](22) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCCCCO[O](61) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + C[CH]CC(C)OO(34) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCC(C)O(132) <=> CCC(156) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=CCC(C)O(152) <=> CC=O(126) + C=CC(18) origin: Retroene
rxn: CCCO[O](154) + [CH2]CCC(C)O(132) <=> CCCOO(159) + C=CCC(C)O(152) origin: Disproportionation
rxn: [OH](25) + CCC[O](179) <=> CCCOO(159) origin: R_Recombination
rxn: CCCOO(159) + CCCC(C)OO(24) <=> O(42) + CCC[O](179) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCCC(C)OO(24) <=> O(42) + CCCO[O](154) + CCCC(C)[O](41) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCC(CC)OO(27) <=> O(42) + CCC[O](179) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCOO(159) <=> [O]O(13) + O(42) + CCC[O](179) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCOO(159) <=> [OH](25) + O(42) + CCCO[O](154) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCCCCOO(78) <=> O(42) + CCC[O](179) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](25) + [CH2]CCC(C)O(132) <=> O(42) + C=CCC(C)O(152) origin: Disproportionation
rxn: CCCOO(159) + CC(CC(C)OO)OO(98) <=> O(42) + CCC[O](179) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCCOO(159) <=> O(42) + CCC[O](179) + CCCO[O](154) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + CCCO[O](154) <=> oxygen(1) + O(42) + CCC=O(180) origin: Peroxyl_Termination
rxn: oxygen(1) + CCC[O](179) <=> [O]O(13) + CCC=O(180) origin: Disproportionation
rxn: CCC[O](179) + C[CH]CCC(11) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + CCC[O](179) <=> OO(23) + CCC=O(180) origin: Disproportionation
rxn: CCC[O](179) + CC[CH]CC(7) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: CCC[O](179) + CCCC(C)O[O](20) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](179) + CCC(CC)O[O](22) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC[O](179) + CCCCCO[O](61) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[O](179) + CC(CC(C)OO)O[O](91) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]CCC(11) <=> C[CH2](6) + C=CC(18) origin: R_Addition_MultipleBond
rxn: C=O(191) + C[CH2](6) <=> CCC[O](179) origin: R_Addition_MultipleBond
rxn: CCC[O](179) + [CH2]CCCC(12) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: CCC[O](179) + C[CH]CC(C)OO(34) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: [OH](25) + CCC[O](179) <=> O(42) + CCC=O(180) origin: Disproportionation
rxn: [CH2]CC(5) + CCC[O](179) <=> CCC=O(180) + CCC(156) origin: Disproportionation
rxn: CCC[O](179) + CCCO[O](154) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
The tested model has 49 reactions that the original model does not have. ❌
rxn: oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16) origin: Disproportionation
rxn: oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + CC[CH]CC(7) <=> OO(23) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + C[CH]CCC(11) <=> OO(23) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CCCC(C)O[O](22) <=> [O]O(13) + CC=CCC(16) origin: HO2_Elimination_from_PeroxyRadical
rxn: CCC(CC)O[O](20) <=> [O]O(13) + CC=CCC(16) origin: HO2_Elimination_from_PeroxyRadical
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> [O]O(13) + CC=CC(C)OO(88) origin: Disproportionation
rxn: CCC(CC)O[O](20) <=> [CH2]CC(CC)OO(38) origin: intra_H_migration
rxn: [O]O(13) + [CH2]CC(CC)OO(38) <=> oxygen(1) + CCC(CC)OO(24) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(24) origin: H_Abstraction
rxn: OO(23) + [CH2]CC(CC)OO(38) <=> [O]O(13) + CCC(CC)OO(24) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(24) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCC(CC)OO(24) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCC(CC)OO(24) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + pentane(2) <=> [CH2]CCCC(12) + CCC(CC)OO(24) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(24) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]CC(CC)OO(38) <=> C=CCCC(18) + CCC(CC)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CC(CC)OO(38) <=> C=CCCC(18) + CCC(CC)OO(24) origin: Disproportionation
rxn: [OH](25) + CCC(CC)OO(24) <=> O(42) + [CH2]CC(CC)OO(38) origin: H_Abstraction
rxn: CCCCCO[O](61) <=> C[CH]CCCOO(65) origin: intra_H_migration
rxn: [O]O(13) + C[CH]CCCOO(65) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + C[CH]CCCOO(65) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CCCCCOO(78) <=> O(42) + C[CH]CCCOO(65) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]CCCOO(65) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCCOO(65) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](25) + CCCCC[O](79) <=> CCCCCOO(78) origin: R_Recombination
rxn: CCCC(C)OO(27) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(24) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCC(CC)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCO[O](61) <=> [CH2]CCCCOO(66) origin: intra_H_migration
rxn: [O]O(13) + [CH2]CCCCOO(66) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + [CH2]CCCCOO(66) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CCCCCOO(78) <=> O(42) + [CH2]CCCCOO(66) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]CCCCOO(66) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCCOO(66) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [O]O(13) + CCC(CC)O[O](20) <=> oxygen(1) + [OH](25) + CCC([O])CC(44) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](20) + CCCC(C)O[O](22) <=> oxygen(1) + CCC([O])CC(44) + CCCC(C)[O](41) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](20) + CCC(CC)O[O](20) <=> oxygen(1) + CCC([O])CC(44) + CCC([O])CC(44) origin: Peroxyl_Disproportionation
rxn: [OH](25) + CCC([O])CC(44) <=> CCC(CC)OO(24) origin: R_Recombination
rxn: CCC(CC)OO(24) + CCCC(C)OO(27) <=> O(42) + CCC([O])CC(44) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(24) + CCC(CC)OO(24) <=> O(42) + CCC([O])CC(44) + CCC(CC)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(24) + CCCCCOO(78) <=> O(42) + CCC([O])CC(44) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OO(24) <=> [O]O(13) + O(42) + CCC([O])CC(44) origin: Bimolec_Hydroperoxide_Decomposition

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 248 species.
Test model has 99 species. ❌
Original model has 2057 reactions.
Test model has 386 reactions. ❌
The original model has 149 species that the tested model does not have. ❌
spc: [O]OOO(21)
spc: CCCC(C)OOOO
spc: CCC(CC)OOOO
spc: CCCCCOOOO
spc: CC(CCOO)OO
spc: CC(CCO[O])OO(93)
spc: CC1CC(C)OOO1(94)
spc: CC(=O)CC(C)OO(95)
spc: CC([CH]C(C)OO)OO(96)
spc: [CH2]C(CC(C)OO)OO(97)
spc: CC(CC(C)OO)OO(98)
spc: CC([O])CC(C)OO(99)
spc: CCCCCO(100)
spc: CC(O)CC(C)OO(101)
spc: [C-]#O+
spc: CC(=O)CCOO(103)
spc: C=C(C)OC(C)OO(104)
spc: CC(O)=CC(C)OO(105)
spc: C=C(O)CC(C)OO(106)
spc: CC1CC(C)(O)OO1(107)
spc: CC(=O)CC(C)O
spc: C[CH]CC(C)=O(109)
spc: CC(=O)CC(C)OO
spc: C=C(C)O
spc: CC(=O)C[CH]OO(112)
spc: CCOO(113)
spc: C[C]=O(114)
spc: CC([O])=CC(C)OO(115)
spc: [CH2]C(CC(C)=O)OO(116)
spc: CC(C[C]=O)OO(117)
spc: C=C([O])CC(C)OO(118)
spc: C=C(C)O(119)
spc: C=COO(120)
spc: CC(CCOO)OO(121)
spc: CC(C[CH]OO)OO(122)
spc: CCOO(123)
spc: CCCC(C)OO(133)
spc: CCCCCOOOO(134)
spc: CCCC(C)OOO(135)
spc: CCC[CH]CO(136)
spc: CC(CC(C)([O])O)OO(137)
spc: [O]OO(138)
spc: CCCCCOOO
spc: CC(=O)CC(C)OOO
spc: OOO(141)
spc: CCC(CC)OOO(142)
spc: CCCCCOOO(143)
spc: C[CH]C(144)
spc: C(145)
spc: C=CO(146)
spc: [CH]=O(147)
spc: C=CO
spc: [CH2]CCCO(149)
spc: [CH2]CC=CC(150)
spc: [CH2]CO(151)
spc: C=CCC(C)O(152)
spc: [CH2]C(C)O(153)
spc: CCCOO
spc: CC(O)CCCOO
spc: CCC(156)
spc: C[CH]O(157)
spc: CCO
spc: CCCOO(159)
spc: CC(O)OO
spc: C[CH]OOO(161)
spc: CC([O])OO(162)
spc: CC(O)CCCOO(163)
spc: CCCO(164)
spc: CC([O])O(165)
spc: C[CH]OCCC(166)
spc: CC1OOC1C(167)
spc: C=COOCC(168)
spc: C=COC(C)O(169)
spc: CCOO
spc: C=[C]C(171)
spc: [CH]=CC(172)
spc: C[C]C(173)
spc: [CH]CC(174)
spc: CC(175)
spc: C[CH]COO(176)
spc: CCCOOOO
spc: CC(C)OO
spc: CCCO
spc: CCC=O(180)
spc: CCCOOOO(181)
spc: CC(C)O(182)
spc: CC1COC1C(183)
spc: C=COC(C)C(184)
spc: C=COCCC(185)
spc: C=CCOCC(186)
spc: C[CH]OOOCCC(187)
spc: CCCOOC(C)O
spc: CCCOOO
spc: CCCOOO(190)
spc: C=O(191)
spc: CC[CH]O(192)
spc: C[CH]CO(193)
spc: [CH2]CCO(194)
spc: CCOO(195)
spc: C=CCCO(196)
spc: C=CC=CC(197)
spc: C=CCC=C(198)
spc: C=CCC(C)O
spc: C=CC[CH]O(200)
spc: C=CCCO(201)
spc: C=C[CH]C(C)O(202)
spc: [CH2]C(O)CC=C(203)
spc: C=[C]CC(C)O(204)
spc: [CH]=CCC(C)O(205)
spc: C[C]CC(C)O(206)
spc: [CH]CCC(C)O(207)
spc: CC(O)CCCO(208)
spc: CC(O)CC(C)O(209)
spc: C[CH]OOCCC(210)
spc: CCCOC(C)O
spc: C=COC(212)
spc: CC=CO(213)
spc: CC=CO
spc: [CH2]CC=O(215)
spc: CC[C]=O(216)
spc: [H]H
spc: [CH2]O(218)
spc: CO
spc: CCC(O)OO
spc: CC[CH]OOO(221)
spc: CCC([O])OO(222)
spc: [O]OCO(223)
spc: [CH2]OOO(224)
spc: [O]COO(225)
spc: CCC1OOC1C(226)
spc: C=COOCCC(227)
spc: C=COC(O)CC(228)
spc: CC=COOCC(229)
spc: CC=COC(C)O(230)
spc: CC1COO1(231)
spc: C=COOC(232)
spc: C=COCO(233)
spc: C[CH]OCC(234)
spc: CC1CCO1(235)
spc: CC1COC1(236)
spc: C=CCOC(237)
spc: CCCOOCC(238)
spc: CCC1COO1(239)
spc: CC=COOC(240)
spc: CC=COCO(241)
spc: CC[CH]OCC(242)
spc: C1COO1(243)
spc: [CH2]OCC(244)
spc: COO
The original model has 1671 reactions that the tested model does not have. ❌
rxn: oxygen(1) + O(42) <=> [OH](25) + [O]O(13) origin: H_Abstraction
rxn: [OH](25) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: [OH](25) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](25) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: CC(CC(C)OO)O[O](91) <=> [OH](25) + CC(=O)CC(C)OO(95) origin: intra_H_migration
rxn: CC(CC(C)OO)O[O](91) <=> [OH](25) + CC(=O)CC(C)OO(95) origin: intra_H_migration
rxn: [O]O(13) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + O(42) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: CC[CH]CC(7) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CC(C)OO)O[O](91) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [O]O(13) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCC(C)O[O](20) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCC(CC)OO(27) origin: H_Abstraction
rxn: OO(23) + CC(CC(C)OO)O[O](91) <=> [O]O(13) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCCCO[O](61) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CC(CC(C)OO)OO(98) <=> O(42) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [O]O(13) + C[CH]CC(C)OO(34) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + CC(CC(C)OO)O[O](91) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CCCC(C)OO(24) + CC(CC(C)OO)OO(98) <=> O(42) + CCCC(C)[O](41) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CC(CC(C)OO)OO(98) <=> [OH](25) + O(42) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(18) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + [CH2]CC(5) <=> OO(23) + C=CC(18) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]CC(7) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: [CH2]CC(5) + CCCC(C)O[O](20) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + CCC(CC)O[O](22) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: [OH](25) + [CH2]CC(5) <=> O(42) + C=CC(18) origin: Disproportionation
rxn: [CH2]CC(5) + CCCCCO[O](61) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CC(C)OO(34) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + CC(CC(C)OO)O[O](91) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + pentane(2) <=> CCC(156) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]CC(5) + pentane(2) <=> CCC(156) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC(156) + [CH2]CCCC(12) <=> [CH2]CC(5) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(156) + C=CCCC(17) origin: Disproportionation
rxn: [O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(156) origin: H_Abstraction
rxn: [CH2]CC(5) + [CH2]CCCC(12) <=> CCC(156) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CC(5) + CCCC(C)OO(24) <=> CCC(156) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCC(C)OO(24) <=> CCC(156) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC(CC)OO(27) <=> CCC(156) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: OO(23) + [CH2]CC(5) <=> [O]O(13) + CCC(156) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(78) <=> CCC(156) + CCCCCO[O](61) origin: H_Abstraction
rxn: [OH](25) + CCC(156) <=> O(42) + [CH2]CC(5) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CC(C)OO)OO(98) <=> CCC(156) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH2]CC(5) + [CH2]CC(5) <=> C=CC(18) + CCC(156) origin: Disproportionation
rxn: CCCO[O](154) <=> oxygen(1) + [CH2]CC(5) origin: R_Recombination
rxn: CCCO[O](154) <=> [O]O(13) + C=CC(18) origin: HO2_Elimination_from_PeroxyRadical
rxn: [O]O(13) + CCCO[O](154) <=> oxygen(1) + [OH](25) + CCC[O](179) origin: Peroxyl_Disproportionation
rxn: CCCO[O](154) + CCCC(C)O[O](20) <=> oxygen(1) + CCC[O](179) + CCCC(C)[O](41) origin: Peroxyl_Disproportionation
rxn: CCCO[O](154) + CCCO[O](154) <=> oxygen(1) + CCC[O](179) + CCC[O](179) origin: Peroxyl_Disproportionation
rxn: [O]O(13) + [CH2]CC(5) <=> CCCOO(159) origin: R_Recombination
rxn: CCCOO(159) + CC[CH]CC(7) <=> CCCO[O](154) + pentane(2) origin: H_Abstraction
rxn: CCCOO(159) + C[CH]CCC(11) <=> CCCO[O](154) + pentane(2) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCCC(12) <=> CCCO[O](154) + pentane(2) origin: H_Abstraction
rxn: CCCO[O](154) + C[CH]CCC(11) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: [O]O(13) + CCCO[O](154) <=> oxygen(1) + CCCOO(159) origin: H_Abstraction
rxn: CCCO[O](154) + [CH2]CCCC(12) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: CCCOO(159) + CCCC(C)O[O](20) <=> CCCO[O](154) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(159) + C[CH]CC(C)OO(34) <=> CCCO[O](154) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(159) + CCC(CC)O[O](22) <=> CCCO[O](154) + CCC(CC)OO(27) origin: H_Abstraction
rxn: OO(23) + CCCO[O](154) <=> [O]O(13) + CCCOO(159) origin: H_Abstraction
rxn: CCCOO(159) + CCCCCO[O](61) <=> CCCO[O](154) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CCCOO(159) <=> O(42) + CCCO[O](154) origin: H_Abstraction
rxn: CCCO[O](154) + CC(CC(C)OO)OO(98) <=> CCCOO(159) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCO[O](154) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: [CH2]CC(5) + CCCOO(159) <=> CCCO[O](154) + CCC(156) origin: H_Abstraction
rxn: oxygen(1) + [CH2]CCC(C)O(132) <=> [O]O(13) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + [CH2]CCC(C)O(132) <=> OO(23) + C=CCC(C)O(152) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCCC(C)O[O](20) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCC(CC)O[O](22) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCCCCO[O](61) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + C[CH]CC(C)OO(34) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCC(C)O(132) <=> CCC(156) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=CCC(C)O(152) <=> CC=O(126) + C=CC(18) origin: Retroene
rxn: CCCO[O](154) + [CH2]CCC(C)O(132) <=> CCCOO(159) + C=CCC(C)O(152) origin: Disproportionation
rxn: [OH](25) + CCC[O](179) <=> CCCOO(159) origin: R_Recombination
rxn: CCCOO(159) + CCCC(C)OO(24) <=> O(42) + CCC[O](179) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCCC(C)OO(24) <=> O(42) + CCCO[O](154) + CCCC(C)[O](41) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCC(CC)OO(27) <=> O(42) + CCC[O](179) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCOO(159) <=> [O]O(13) + O(42) + CCC[O](179) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCOO(159) <=> [OH](25) + O(42) + CCCO[O](154) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCCCCOO(78) <=> O(42) + CCC[O](179) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](25) + [CH2]CCC(C)O(132) <=> O(42) + C=CCC(C)O(152) origin: Disproportionation
rxn: CCCOO(159) + CC(CC(C)OO)OO(98) <=> O(42) + CCC[O](179) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCCOO(159) <=> O(42) + CCC[O](179) + CCCO[O](154) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + CCCO[O](154) <=> oxygen(1) + O(42) + CCC=O(180) origin: Peroxyl_Termination
rxn: oxygen(1) + CCC[O](179) <=> [O]O(13) + CCC=O(180) origin: Disproportionation
rxn: CCC[O](179) + C[CH]CCC(11) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + CCC[O](179) <=> OO(23) + CCC=O(180) origin: Disproportionation
rxn: CCC[O](179) + CC[CH]CC(7) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: CCC[O](179) + CCCC(C)O[O](20) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](179) + CCC(CC)O[O](22) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC[O](179) + CCCCCO[O](61) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[O](179) + CC(CC(C)OO)O[O](91) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C=O(191) + C[CH2](6) <=> CCC[O](179) origin: R_Addition_MultipleBond
rxn: CCC[O](179) + [CH2]CCCC(12) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: CCC[O](179) + C[CH]CC(C)OO(34) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: [OH](25) + CCC[O](179) <=> O(42) + CCC=O(180) origin: Disproportionation
rxn: [CH2]CC(5) + CCC[O](179) <=> CCC=O(180) + CCC(156) origin: Disproportionation
rxn: CCC[O](179) + CCCO[O](154) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
rxn: oxygen(1) + [O]O(13) <=> [O]OOO(21) origin: R_Recombination
rxn: oxygen(1) + CCCC(C)O[O](20) <=> CCCC(C)OOO[O](39) origin: R_Recombination
rxn: oxygen(1) + CCC(CC)O[O](22) <=> CCC(CC)OOO[O](40) origin: R_Recombination
rxn: oxygen(1) + CCCCCO[O](61) <=> CCCCCOOO[O](77) origin: R_Recombination
rxn: C=CC[CH]C(69) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(69) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: C=CC[CH]C(69) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)O[O](20) <=> [CH2]C=CCC(71) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C=CC[CH]C(69) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=CCCC(17) + CCC(CC)O[O](22) <=> [CH2]C=CCC(71) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(69) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(64) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCC[CH]COO(63) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CCCC(C)OO(24) <=> CCC[C](C)OO(55) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(35) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CCC(CC)OO(27) <=> CC[C](CC)OO(59) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C=CC[CH]C(69) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=CCCC(17) + CCCCCO[O](61) <=> [CH2]C=CCC(71) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: C=CC[CH]C(69) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CC(C)OO(34) <=> [CH2]C=CCC(71) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2](3) + CC(CCOO)O[O](92) <=> CC(CC(C)OO)O[O](91) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC(CCO[O])OO(93) <=> CC(CC(C)OO)O[O](91) origin: 1,2_Insertion_carbene
rxn: CC(CC(C)OO)O[O](91) <=> [OH](25) + CC1CC(C)OOO1(94) origin: Cyclic_Ether_Formation
rxn: CC(CC(C)OO)O[O](91) <=> [O]O(13) + CC=CC(C)OO(88) origin: HO2_Elimination_from_PeroxyRadical
rxn: CC(CC(C)OO)O[O](91) <=> [O]O(13) + C=CCC(C)OO(89) origin: HO2_Elimination_from_PeroxyRadical
rxn: CC([CH]C(C)OO)OO(96) <=> CC(CC(C)OO)O[O](91) origin: intra_H_migration
rxn: CC(CC(C)OO)O[O](91) <=> [CH2]C(CC(C)OO)OO(97) origin: intra_H_migration
rxn: [CH2]C(CC(C)OO)OO(97) <=> CC(CC(C)OO)O[O](91) origin: intra_H_migration
rxn: [H](8) + [OH](25) <=> O(42) origin: R_Recombination
rxn: C[CH]CCC(11) + CCCC(C)O[O](20) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CC(CC(C)OO)O[O](91) <=> CC=CCC(16) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [O]O(13) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + [OH](25) + CC([O])CC(C)OO(99) origin: Peroxyl_Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](20) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)=O(31) + CCCCCO(100) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCCC(C)O(46) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](20) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCCC(C)[O](41) + CC([O])CC(C)OO(99) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](20) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCCC(C)=O(31) + CC(O)CC(C)OO(101) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](20) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CCCC(C)O(46) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC(=O)CC(36) + CCCCCO(100) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCC(O)CC(47) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](22) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCC([O])CC(44) + CC([O])CC(C)OO(99) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](22) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCC(=O)CC(36) + CC(O)CC(C)OO(101) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](22) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CCC(O)CC(47) origin: Peroxyl_Termination
rxn: CCC[C](C)OO(55) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(35) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[C](CC)OO(59) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCC(CC)OO(27) origin: H_Abstraction
rxn: CCCCCO[O](61) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCCCC[O](79) + CC([O])CC(C)OO(99) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCCCC=O(62) + CC(O)CC(C)OO(101) origin: Peroxyl_Termination
rxn: CCCCCO[O](61) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CCCCCO(100) origin: Peroxyl_Termination
rxn: C=CC[CH]C(69) + CC(CC(C)OO)OO(98) <=> C=CCCC(17) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C=CCCC(17) + CC(CC(C)OO)O[O](91) <=> [CH2]C=CCC(71) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CC(CC(C)OO)OO(98) <=> C=CCCC(17) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C=[C]CCC(73) + CC(CC(C)OO)OO(98) <=> C=CCCC(17) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CC(CC(C)OO)OO(98) <=> C=CCCC(17) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: O(42) + C=CCCC(17) <=> CCCCCO(100) origin: 1,3_Insertion_ROR
rxn: O(42) + C=CCCC(17) <=> CCCC(C)O(46) origin: 1,3_Insertion_ROR
rxn: CC[CH]CCOO(64) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCCCOO(78) origin: H_Abstraction
rxn: CC(CC(C)OO)O[O](91) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC([O])CC(C)OO(99) + CC([O])CC(C)OO(99) origin: Peroxyl_Disproportionation
rxn: CC(CC(C)OO)O[O](91) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CC(O)CC(C)OO(101) origin: Peroxyl_Termination
rxn: [C-]#[O+](102) + CCC(C)OO(52) <=> CC(=O)CC(C)OO(95) origin: 1,2_Insertion_CO
rxn: [CH2](3) + CC(=O)CCOO(103) <=> CC(=O)CC(C)OO(95) origin: 1,2_Insertion_carbene
rxn: C=C(C)OC(C)OO(104) <=> CC(=O)CC(C)OO(95) origin: 1,3_sigmatropic_rearrangement
rxn: CC(O)=CC(C)OO(105) <=> CC(=O)CC(C)OO(95) origin: Ketoenol
rxn: C=C(O)CC(C)OO(106) <=> CC(=O)CC(C)OO(95) origin: Ketoenol
rxn: CC(=O)CC(C)OO(95) <=> CC1CC(C)(O)OO1(107) origin: Korcek_step1
rxn: [OH](25) + CC(=O)CC(C)[O](108) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [O]O(13) + C[CH]CC(C)=O(109) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [H](8) + CC(=O)CC(C)O[O](110) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: C[CH]OO(53) + C=C(C)[O](111) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [CH3](10) + CC(=O)C[CH]OO(112) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [H](8) + C[C](CC(C)=O)OO(113) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: C[C]=O(114) + [CH2]C(C)OO(56) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [H](8) + CC([O])=CC(C)OO(115) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [H](8) + [CH2]C(CC(C)=O)OO(116) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [CH3](10) + CC(C[C]=O)OO(117) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [H](8) + C=C([O])CC(C)OO(118) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: CC(=O)CC(C)OO(95) <=> C=COO(120) + C=C(C)O(119) origin: Retroene
rxn: [CH2](3) + CC(CCOO)OO(121) <=> CC(CC(C)OO)OO(98) origin: 1,2_Insertion_carbene
rxn: [OH](25) + CC([O])CC(C)OO(99) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: [H](8) + CC(CC(C)OO)O[O](91) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: C[CH]OO(53) + [CH2]C(C)OO(56) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: [CH3](10) + CC(C[CH]OO)OO(122) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: [H](8) + C[C](CC(C)OO)OO(123) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: [H](8) + CC([CH]C(C)OO)OO(96) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: [H](8) + [CH2]C(CC(C)OO)OO(97) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: [O]O(13) + CC(=O)CC(C)O[O](110) <=> oxygen(1) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: [O]O(13) + C[C](CC(C)=O)OO(113) <=> oxygen(1) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: [O]O(13) + CC([O])=CC(C)OO(115) <=> oxygen(1) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: [O]O(13) + [CH2]C(CC(C)=O)OO(116) <=> oxygen(1) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: [O]O(13) + C=C([O])CC(C)OO(118) <=> oxygen(1) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: [O]O(13) + C[C](CC(C)OO)OO(123) <=> oxygen(1) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [O]O(13) + CC([CH]C(C)OO)OO(96) <=> oxygen(1) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [O]O(13) + [CH2]C(CC(C)OO)OO(97) <=> oxygen(1) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC[CH]CC(7) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC(=O)CC(C)O[O](110) + pentane(2) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C[C](CC(C)=O)OO(113) + pentane(2) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC([O])=CC(C)OO(115) + pentane(2) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + pentane(2) <=> CC(=O)CC(C)OO(95) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C=C([O])CC(C)OO(118) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CC(C)OO)OO(98) <=> C[C](CC(C)OO)OO(123) + pentane(2) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(96) + pentane(2) <=> C[CH]CCC(11) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + pentane(2) <=> C[CH]CCC(11) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> C=CCCC(17) + CCCC(C)O(46) origin: Disproportionation
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](25) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + O(42) + CCCCC=O(62) origin: Peroxyl_Termination
rxn: [O]O(13) + CCCCCO[O](61) <=> CCCCCOOOO(134) origin: R_Recombination
rxn: oxygen(1) + C[C](O)CC(C)OO(133) <=> [O]O(13) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: oxygen(1) + CC([O])CC(C)OO(99) <=> [O]O(13) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: OO(23) + CC(=O)CC(C)O[O](110) <=> [O]O(13) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: OO(23) + C[C](CC(C)=O)OO(113) <=> [O]O(13) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: OO(23) + CC([O])=CC(C)OO(115) <=> [O]O(13) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: OO(23) + [CH2]C(CC(C)=O)OO(116) <=> [O]O(13) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: [O]O(13) + CC(=O)CC(C)OO(95) <=> OO(23) + C=C([O])CC(C)OO(118) origin: H_Abstraction
rxn: OO(23) + C[C](CC(C)OO)OO(123) <=> [O]O(13) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: OO(23) + CC([CH]C(C)OO)OO(96) <=> [O]O(13) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: OO(23) + [CH2]C(CC(C)OO)OO(97) <=> [O]O(13) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](41) <=> OO(23) + CCCC(C)=O(31) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](41) <=> oxygen(1) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](41) <=> CCCC(C)OOO(135) origin: R_Recombination
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]CC(7) + CC(CC(C)OO)O[O](91) <=> CC=CCC(16) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC(=O)CC(C)O[O](110) + pentane(2) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C[C](CC(C)=O)OO(113) + pentane(2) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC([O])=CC(C)OO(115) + pentane(2) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + pentane(2) <=> CC(=O)CC(C)OO(95) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C=C([O])CC(C)OO(118) + pentane(2) origin: H_Abstraction
rxn: CC[CH]CC(7) + CC(CC(C)OO)OO(98) <=> C[C](CC(C)OO)OO(123) + pentane(2) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(96) + pentane(2) <=> CC[CH]CC(7) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + pentane(2) <=> CC[CH]CC(7) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)O[O](20) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCC(C)O[O](20) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](110) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C[C](CC(C)=O)OO(113) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCCC(C)O[O](20) <=> CC([O])=CC(C)OO(115) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C=C([O])CC(C)OO(118) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C[C](CC(C)OO)OO(123) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(96) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)O[O](20) <=> CCCC(C)=O(31) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](110) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C[C](CC(C)=O)OO(113) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCC(CC)O[O](22) <=> CC([O])=CC(C)OO(115) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=C([O])CC(C)OO(118) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C[C](CC(C)OO)OO(123) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(96) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)O[O](22) <=> CCCC(C)=O(31) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC(=O)CC(C)O[O](110) + pentane(2) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C[C](CC(C)=O)OO(113) + pentane(2) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC([O])=CC(C)OO(115) + pentane(2) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + pentane(2) <=> CC(=O)CC(C)OO(95) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C=C([O])CC(C)OO(118) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC(CC(C)OO)OO(98) <=> C[C](CC(C)OO)OO(123) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC(CC(C)OO)OO(98) <=> CC([CH]C(C)OO)OO(96) + pentane(2) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + pentane(2) <=> [CH2]CCCC(12) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> C=CCCC(17) + CCCC(C)O(46) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + CCCC(C)OO(24) <=> O(42) + CC(=O)CC(C)[O](108) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC(=O)CC(C)OO(95) + CCCC(C)OO(24) <=> O(42) + CC(=O)CC(C)O[O](110) + CCCC(C)[O](41) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)O[O](20) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCC(C)O[O](20) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[C](C)OO(55) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[C](C)OO(55) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]C(C)OO(32) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]C(C)OO(32) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CC(C)OO(34) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CC(C)OO(34) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]C(CCC)OO(33) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]C(CCC)OO(33) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)OO(35) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)OO(35) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCC(C)OO(24) + CC(CC(C)OO)OO(98) <=> O(42) + CCCC(C)O[O](20) + CC([O])CC(C)OO(99) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC(=O)CC(C)OO(95) + CCC(CC)OO(27) <=> O(42) + CC(=O)CC(C)[O](108) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC(=O)CC(C)OO(95) + CCC(CC)OO(27) <=> O(42) + CC(=O)CC(C)O[O](110) + CCC([O])CC(44) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)O[O](22) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](22) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[C](CC)OO(59) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[C](CC)OO(59) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]C(CC)OO(37) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]C(CC)OO(37) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CC(CC)OO(38) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CC(CC)OO(38) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC(CC)OO(27) + CC(CC(C)OO)OO(98) <=> O(42) + CCC(CC)O[O](22) + CC([O])CC(C)OO(99) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CC(CC(C)OO)OO(98) <=> O(42) + CCC([O])CC(44) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](25) + C=CCCC(17) <=> O(42) + C=CC[CH]C(69) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(17) <=> O(42) + [CH2]C=CCC(71) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(17) <=> O(42) + [CH2]CCC=C(72) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(17) <=> O(42) + C=[C]CCC(73) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(17) <=> O(42) + [CH]=CCCC(74) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(17) <=> [CH2]C(O)CCC(130) origin: R_Addition_MultipleBond
rxn: [OH](25) + C=CCCC(17) <=> CCC[CH]CO(136) origin: R_Addition_MultipleBond
rxn: [OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + CC(=O)CC(C)O[O](110) origin: H_Abstraction
rxn: [OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + C[C](CC(C)=O)OO(113) origin: H_Abstraction
rxn: [OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + CC([O])=CC(C)OO(115) origin: H_Abstraction
rxn: [OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + [CH2]C(CC(C)=O)OO(116) origin: H_Abstraction
rxn: [OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + C=C([O])CC(C)OO(118) origin: H_Abstraction
rxn: [OH](25) + CC(=O)CC(C)OO(95) <=> C[C](CC(C)OO)OO(123) origin: R_Addition_MultipleBond
rxn: [OH](25) + CC(=O)CC(C)OO(95) <=> CC(CC(C)([O])O)OO(137) origin: R_Addition_MultipleBond
rxn: [OH](25) + CC(CC(C)OO)OO(98) <=> O(42) + C[C](CC(C)OO)OO(123) origin: H_Abstraction
rxn: [OH](25) + CC(CC(C)OO)OO(98) <=> O(42) + CC([CH]C(C)OO)OO(96) origin: H_Abstraction
rxn: [OH](25) + CC(CC(C)OO)OO(98) <=> O(42) + [CH2]C(CC(C)OO)OO(97) origin: H_Abstraction
rxn: [OH](25) + CCCC(C)[O](41) <=> O(42) + CCCC(C)=O(31) origin: Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCCCCO(100) origin: Peroxyl_Termination
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCCCOO(78) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCCCOO(78) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](110) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61) origin: H_Abstraction
rxn: C[C](CC(C)=O)OO(113) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCCCCO[O](61) <=> CC([O])=CC(C)OO(115) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=C([O])CC(C)OO(118) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61) origin: H_Abstraction
rxn: C[C](CC(C)OO)OO(123) + CCCCCOO(78) <=> CCCCCO[O](61) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(96) + CCCCCOO(78) <=> CCCCCO[O](61) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + CCCCCOO(78) <=> CCCCCO[O](61) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCO[O](61) <=> CCCC(C)=O(31) + CCCCCOO(78) origin: Disproportionation
rxn: C=CC[CH]C(69) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=CC[CH]C(69) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C=CCC(71) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C=CCC(71) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CCC=C(72) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CCC=C(72) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=[C]CCC(73) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=[C]CCC(73) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH]=CCCC(74) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH]=CCCC(74) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](110) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C](CC(C)=O)OO(113) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC([O])=CC(C)OO(115) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(CC(C)=O)OO(116) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C([O])CC(C)OO(118) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](110) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C](CC(C)=O)OO(113) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC([O])=CC(C)OO(115) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(CC(C)=O)OO(116) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C([O])CC(C)OO(118) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CCCC(12) + C[C](CC(C)OO)OO(123) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CCCC(12) + CC([CH]C(C)OO)OO(96) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]C(CC(C)OO)OO(97) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]CCC(11) + C[C](CC(C)OO)OO(123) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]CCC(11) + CC([CH]C(C)OO)OO(96) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(97) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C=CCCC(17) + CCCC(C)[O](41) <=> C=CC[CH]C(69) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](41) <=> [CH2]C=CCC(71) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](41) <=> [CH2]CCC=C(72) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)O(46) <=> C=CCCC(17) + CCCC(C)[O](41) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)O(46) <=> C=CCCC(17) + CCCC(C)[O](41) origin: H_Abstraction
rxn: OO(23) + CC(=O)CC(C)OO(95) <=> [O]O(13) + O(42) + CC(=O)CC(C)[O](108) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CC(=O)CC(C)OO(95) <=> [OH](25) + O(42) + CC(=O)CC(C)O[O](110) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + C[C](O)CC(C)OO(133) <=> OO(23) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [O]O(13) + CC([O])CC(C)OO(99) <=> OO(23) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: OO(23) + CC(CC(C)OO)OO(98) <=> [O]O(13) + O(42) + CC([O])CC(C)OO(99) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + CCCC(C)O(46) <=> OO(23) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)[O](108) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)O[O](110) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCO[O](61) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: CCCCCO[O](61) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CCOO(64) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CCOO(64) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[CH]COO(63) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[CH]COO(63) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCCOO(65) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCCOO(65) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC[CH]OO(84) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC[CH]OO(84) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCCCOO(66) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCCCOO(66) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: CCCCCOO(78) + CC(CC(C)OO)OO(98) <=> O(42) + CCCCCO[O](61) + CC([O])CC(C)OO(99) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CC(CC(C)OO)OO(98) <=> O(42) + CCCCC[O](79) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]CC(C)OO(34) + CC(CC(C)OO)O[O](91) <=> CC=CC(C)OO(88) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]CC(C)OO(34) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)OO(89) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> CC(=O)CC(C)O[O](110) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> C[C](CC(C)=O)OO(113) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> CC([O])=CC(C)OO(115) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> C=C([O])CC(C)OO(118) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CC(CC(C)OO)OO(98) <=> C[C](CC(C)OO)OO(123) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(96) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CCCC(C)=O(31) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCC(C)O(46) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](110) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C[C](CC(C)=O)OO(113) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: CC([O])=CC(C)OO(115) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C=C([O])CC(C)OO(118) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C[C](CC(C)OO)OO(123) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(96) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CC(CC(C)OO)O[O](91) <=> CCCC(C)=O(31) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [OH](25) + C[C](O)CC(C)OO(133) <=> O(42) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [OH](25) + CC([O])CC(C)OO(99) <=> O(42) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [OH](25) + CCCC(C)O(46) <=> O(42) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) <=> O(42) + CC(=O)CC(C)[O](108) + CC(=O)CC(C)O[O](110) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC(=O)CC(C)O[O](110) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](110) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C](CC(C)=O)OO(113) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C](CC(C)=O)OO(113) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC([O])=CC(C)OO(115) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC([O])=CC(C)OO(115) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(CC(C)=O)OO(116) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(CC(C)=O)OO(116) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C([O])CC(C)OO(118) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C([O])CC(C)OO(118) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) <=> O(42) + CC(=O)CC(C)O[O](110) + CC([O])CC(C)OO(99) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) <=> O(42) + CC(=O)CC(C)[O](108) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[C](O)CC(C)OO(133) + CC(CC(C)OO)O[O](91) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[C](O)CC(C)OO(133) + C[C](CC(C)OO)OO(123) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[C](O)CC(C)OO(133) + CC([CH]C(C)OO)OO(96) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[C](O)CC(C)OO(133) + [CH2]C(CC(C)OO)OO(97) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC([O])CC(C)OO(99) + CC(CC(C)OO)O[O](91) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC([O])CC(C)OO(99) + C[C](CC(C)OO)OO(123) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC([O])CC(C)OO(99) + CC([CH]C(C)OO)OO(96) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC([O])CC(C)OO(99) + [CH2]C(CC(C)OO)OO(97) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + CCCC(C)[O](41) <=> CC(=O)CC(C)O[O](110) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCCC(C)[O](41) <=> C[C](CC(C)=O)OO(113) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCCC(C)[O](41) <=> CC([O])=CC(C)OO(115) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCCC(C)[O](41) <=> [CH2]C(CC(C)=O)OO(116) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCCC(C)[O](41) <=> C=C([O])CC(C)OO(118) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC(CC(C)OO)OO(98) + CC(CC(C)OO)OO(98) <=> O(42) + CC([O])CC(C)OO(99) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)[O](41) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CC(CC(C)OO)OO(98) <=> C[C](CC(C)OO)OO(123) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CC(CC(C)OO)OO(98) <=> CC([CH]C(C)OO)OO(96) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CC(CC(C)OO)OO(98) <=> [CH2]C(CC(C)OO)OO(97) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + CCCC(C)O(46) origin: Disproportionation
rxn: [O]OO(138) + CCCC(C)O[O](20) <=> oxygen(1) + [O]O(13) + CCCC(C)[O](41) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](20) + CCCC(C)OO[O](48) <=> oxygen(1) + CCCC(C)[O](41) + CCCC(C)O[O](20) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](20) + CCC(CC)OO[O](49) <=> oxygen(1) + CCCC(C)[O](41) + CCC(CC)O[O](22) origin: Peroxyl_Disproportionation
rxn: CCCC(C)OO[O](48) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Peroxyl_Termination
rxn: CCC(CC)OO[O](49) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](20) + CCCCCOO[O](139) <=> oxygen(1) + CCCC(C)[O](41) + CCCCCO[O](61) origin: Peroxyl_Disproportionation
rxn: [O]OO(138) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + OO(23) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: CCCCCOO[O](139) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Peroxyl_Termination
rxn: CC(=O)CC(C)OO[O](140) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: OO(23) + OOO(141) <=> [O]O(13) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(141) + CCCC(C)OO(24) <=> [O]O(13) + O(42) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OOO(135) <=> [O]O(13) + O(42) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(141) + CCC(CC)OO(27) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OOO(142) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(141) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOOO(143) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(24) + CCCC(C)OOO(135) <=> O(42) + CCCC(C)O[O](20) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCC(C)OOO(135) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(24) + CCC(CC)OOO(142) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCC(C)OOO(135) <=> O(42) + CCCC(C)O[O](20) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(24) + CCCCCOOO(143) <=> O(42) + CCCC(C)O[O](20) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OOO(135) + CC(CC(C)OO)OO(98) <=> O(42) + CCCC(C)O[O](20) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCC(CC)OOO(142) <=> O(42) + CCC(CC)O[O](22) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCC(CC)OOO(142) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCCCOOO(143) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OOO(142) + CC(CC(C)OO)OO(98) <=> O(42) + CCC(CC)O[O](22) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOOO(143) <=> O(42) + CCCCCO[O](61) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOOO(143) + CC(CC(C)OO)OO(98) <=> O(42) + CCCCCO[O](61) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2](3) + C[CH2](6) <=> [CH2]CC(5) origin: 1,2_Insertion_carbene
rxn: [CH2]CC(5) <=> [H](8) + C=CC(18) origin: R_Addition_MultipleBond
rxn: [CH3](10) + C=C(50) <=> [CH2]CC(5) origin: R_Addition_MultipleBond
rxn: C[CH]C(144) <=> [CH2]CC(5) origin: intra_H_migration
rxn: [C-]#[O+](102) + C(145) <=> CC=O(126) origin: 1,2_Insertion_CO
rxn: C=CO(146) <=> CC=O(126) origin: Ketoenol
rxn: [CH]=O(147) + [CH3](10) <=> CC=O(126) origin: R_Recombination
rxn: [H](8) + C=C[O](148) <=> CC=O(126) origin: R_Recombination
rxn: [H](8) + C[C]=O(114) <=> CC=O(126) origin: R_Recombination
rxn: [CH2](3) + [CH2]CCCO(149) <=> [CH2]CCC(C)O(132) origin: 1,2_Insertion_carbene
rxn: O(42) + [CH2]CC=CC(150) <=> [CH2]CCC(C)O(132) origin: 1,3_Insertion_ROR
rxn: O(42) + [CH2]CCC=C(72) <=> [CH2]CCC(C)O(132) origin: 1,3_Insertion_ROR
rxn: [CH2]CO(151) + C=CC(18) <=> [CH2]CCC(C)O(132) origin: 1,3_Insertion_ROR
rxn: [H](8) + C=CCC(C)O(152) <=> [CH2]CCC(C)O(132) origin: R_Addition_MultipleBond
rxn: C=C(50) + [CH2]C(C)O(153) <=> [CH2]CCC(C)O(132) origin: R_Addition_MultipleBond
rxn: [CH2]CCC(C)O(132) <=> C[CH]CC(C)O(131) origin: intra_H_migration
rxn: [CH2]CCC(C)O(132) <=> CC[CH]C(C)O(129) origin: intra_H_migration
rxn: [CH2]CCC(C)O(132) <=> CCC[C](C)O(128) origin: intra_H_migration
rxn: [CH2]C(O)CCC(130) <=> [CH2]CCC(C)O(132) origin: intra_H_migration
rxn: [O]O(13) + C=C[O](148) <=> oxygen(1) + CC=O(126) origin: H_Abstraction
rxn: oxygen(1) + CC=O(126) <=> [O]O(13) + C[C]=O(114) origin: H_Abstraction
rxn: oxygen(1) + [CH2]CCC(C)O(132) <=> CC(O)CCCO[O](155) origin: R_Recombination
rxn: C[CH]O(157) + CC[CH]CC(7) <=> CC=O(126) + pentane(2) origin: Disproportionation
rxn: CC[O](158) + CC[CH]CC(7) <=> CC=O(126) + pentane(2) origin: Disproportionation
rxn: C[CH]O(157) + C[CH]CCC(11) <=> CC=O(126) + pentane(2) origin: Disproportionation
rxn: CC[O](158) + C[CH]CCC(11) <=> CC=O(126) + pentane(2) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]CCCC(12) <=> CC=O(126) + pentane(2) origin: Disproportionation
rxn: CC[O](158) + [CH2]CCCC(12) <=> CC=O(126) + pentane(2) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(156) + CC=CCC(16) origin: Disproportionation
rxn: CC=O(126) + C[CH]CCC(11) <=> C=C[O](148) + pentane(2) origin: H_Abstraction
rxn: CC=O(126) + C[CH]CCC(11) <=> C[C]=O(114) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + [CH2]CCC(C)O(132) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCC(C)O(132) <=> C=CCCC(17) + CCCC(C)O(46) origin: Disproportionation
rxn: oxygen(1) + C[CH]O(157) <=> [O]O(13) + CC=O(126) origin: Disproportionation
rxn: oxygen(1) + CC[O](158) <=> [O]O(13) + CC=O(126) origin: Disproportionation
rxn: CC(O)O[O](160) <=> [O]O(13) + CC=O(126) origin: HO2_Elimination_from_PeroxyRadical
rxn: [O]O(13) + CC=O(126) <=> OO(23) + C=C[O](148) origin: H_Abstraction
rxn: [O]O(13) + CC=O(126) <=> OO(23) + C[C]=O(114) origin: H_Abstraction
rxn: [O]O(13) + CC=O(126) <=> C[CH]OOO(161) origin: R_Addition_MultipleBond
rxn: [O]O(13) + CC=O(126) <=> CC([O])OO(162) origin: R_Addition_MultipleBond
rxn: [O]O(13) + [CH2]CCC(C)O(132) <=> oxygen(1) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCC(C)O(132) <=> CC(O)CCCOO(163) origin: R_Recombination
rxn: [CH2]CC(5) + CC[CH]CC(7) <=> CCC(156) + CC=CCC(16) origin: Disproportionation
rxn: CC=O(126) + CC[CH]CC(7) <=> C=C[O](148) + pentane(2) origin: H_Abstraction
rxn: CC=O(126) + CC[CH]CC(7) <=> C[C]=O(114) + pentane(2) origin: H_Abstraction
rxn: CC[CH]CC(7) + [CH2]CCC(C)O(132) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: C=C[O](148) + CCCC(C)OO(24) <=> CC=O(126) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C[C]=O(114) + CCCC(C)OO(24) <=> CC=O(126) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C=C[O](148) + CCC(CC)OO(27) <=> CC=O(126) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C[C]=O(114) + CCC(CC)OO(27) <=> CC=O(126) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CC=O(126) + [CH2]CCCC(12) <=> C=C[O](148) + pentane(2) origin: H_Abstraction
rxn: CC=O(126) + [CH2]CCCC(12) <=> C[C]=O(114) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]CCC(C)O(132) <=> C=CCCC(17) + CCCC(C)O(46) origin: Disproportionation
rxn: [CH2]CC(5) + CCCC(C)OO(24) <=> CCC(156) + CCC[C](C)OO(55) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCC(C)OO(24) <=> CCC(156) + CC[CH]C(C)OO(32) origin: H_Abstraction
rxn: CCC(156) + [CH2]C(CCC)OO(33) <=> [CH2]CC(5) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCC(156) + [CH2]CCC(C)OO(35) <=> [CH2]CC(5) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]O(157) + CCCC(C)O[O](20) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[O](158) + CCCC(C)O[O](20) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]O(157) + CCC[C](C)OO(55) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[O](158) + CCC[C](C)OO(55) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]O(157) + CC[CH]C(C)OO(32) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[O](158) + CC[CH]C(C)OO(32) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]O(157) + C[CH]CC(C)OO(34) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[O](158) + C[CH]CC(C)OO(34) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]C(CCC)OO(33) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[O](158) + [CH2]C(CCC)OO(33) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]CCC(C)OO(35) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[O](158) + [CH2]CCC(C)OO(35) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCCC(C)OO(24) <=> CCC[C](C)OO(55) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCCC(C)OO(24) <=> CC[CH]C(C)OO(32) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCCC(C)O(46) <=> [CH2]CCC(C)O(132) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(35) + CCCC(C)O(46) <=> [CH2]CCC(C)O(132) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC(CC)OO(27) <=> CCC(156) + CC[C](CC)OO(59) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC(CC)OO(27) <=> CCC(156) + C[CH]C(CC)OO(37) origin: H_Abstraction
rxn: CCC(156) + [CH2]CC(CC)OO(38) <=> [CH2]CC(5) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]O(157) + CCC(CC)O[O](22) <=> CC=O(126) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[O](158) + CCC(CC)O[O](22) <=> CC=O(126) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]O(157) + CC[C](CC)OO(59) <=> CC=O(126) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[O](158) + CC[C](CC)OO(59) <=> CC=O(126) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]O(157) + C[CH]C(CC)OO(37) <=> CC=O(126) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[O](158) + C[CH]C(CC)OO(37) <=> CC=O(126) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]CC(CC)OO(38) <=> CC=O(126) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[O](158) + [CH2]CC(CC)OO(38) <=> CC=O(126) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCC(CC)OO(27) <=> CC[C](CC)OO(59) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCC(CC)OO(27) <=> C[CH]C(CC)OO(37) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCC(CC)OO(27) <=> [CH2]CC(CC)OO(38) + CCCC(C)O(46) origin: H_Abstraction
rxn: [OH](25) + [CH2]CC(5) <=> CCCO(164) origin: R_Recombination
rxn: [OH](25) + CC=O(126) <=> O(42) + C=C[O](148) origin: H_Abstraction
rxn: [OH](25) + CC=O(126) <=> O(42) + C[C]=O(114) origin: H_Abstraction
rxn: [OH](25) + CC=O(126) <=> C[CH]OO(53) origin: R_Addition_MultipleBond
rxn: [OH](25) + CC=O(126) <=> CC([O])O(165) origin: R_Addition_MultipleBond
rxn: C=C[O](148) + CCCCCOO(78) <=> CC=O(126) + CCCCCO[O](61) origin: H_Abstraction
rxn: C[C]=O(114) + CCCCCOO(78) <=> CC=O(126) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH2]CC(5) + C=CCCC(17) <=> CCC(156) + C=CC[CH]C(69) origin: H_Abstraction
rxn: [CH2]CC(5) + C=CCCC(17) <=> CCC(156) + [CH2]C=CCC(71) origin: H_Abstraction
rxn: CCC(156) + [CH2]CCC=C(72) <=> [CH2]CC(5) + C=CCCC(17) origin: H_Abstraction
rxn: CCC(156) + C=[C]CCC(73) <=> [CH2]CC(5) + C=CCCC(17) origin: H_Abstraction
rxn: CCC(156) + [CH]=CCCC(74) <=> [CH2]CC(5) + C=CCCC(17) origin: H_Abstraction
rxn: C[CH]O(157) + C=CC[CH]C(69) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: CC[O](158) + C=CC[CH]C(69) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]C=CCC(71) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: CC[O](158) + [CH2]C=CCC(71) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]CCC=C(72) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: CC[O](158) + [CH2]CCC=C(72) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]O(157) + C=[C]CCC(73) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: CC[O](158) + C=[C]CCC(73) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]O(157) + [CH]=CCCC(74) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: CC[O](158) + [CH]=CCCC(74) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C=C[O](148) + [CH2]CCCC(12) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C[C]=O(114) + [CH2]CCCC(12) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C=C[O](148) + C[CH]CCC(11) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C[C]=O(114) + C[CH]CCC(11) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C=CCCC(17) + [CH2]CCC(C)O(132) <=> C=CC[CH]C(69) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCC(C)O(132) <=> [CH2]C=CCC(71) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCC(C)O(46) <=> C=CCCC(17) + [CH2]CCC(C)O(132) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)O(46) <=> C=CCCC(17) + [CH2]CCC(C)O(132) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)O(46) <=> C=CCCC(17) + [CH2]CCC(C)O(132) origin: H_Abstraction
rxn: [O]O(13) + C[CH]O(157) <=> OO(23) + CC=O(126) origin: Disproportionation
rxn: [O]O(13) + CC[O](158) <=> OO(23) + CC=O(126) origin: Disproportionation
rxn: OO(23) + [CH2]CCC(C)O(132) <=> [O]O(13) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(78) <=> CCC(156) + CC[CH]CCOO(64) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(78) <=> CCC(156) + CCC[CH]COO(63) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(78) <=> CCC(156) + C[CH]CCCOO(65) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(78) <=> CCC(156) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: CCC(156) + [CH2]CCCCOO(66) <=> [CH2]CC(5) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]O(157) + CCCCCO[O](61) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: CC[O](158) + CCCCCO[O](61) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]O(157) + CC[CH]CCOO(64) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: CC[O](158) + CC[CH]CCOO(64) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]O(157) + CCC[CH]COO(63) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: CC[O](158) + CCC[CH]COO(63) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]O(157) + C[CH]CCCOO(65) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: CC[O](158) + C[CH]CCCOO(65) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]O(157) + CCCC[CH]OO(84) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: CC[O](158) + CCCC[CH]OO(84) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]CCCCOO(66) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: CC[O](158) + [CH2]CCCCOO(66) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCCCCOO(78) <=> CC[CH]CCOO(64) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCCCCOO(78) <=> CCC[CH]COO(63) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCCCCOO(78) <=> C[CH]CCCOO(65) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCCCCOO(78) <=> CCCC[CH]OO(84) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)O(46) <=> [CH2]CCC(C)O(132) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CC(5) + C[CH]CC(C)OO(34) <=> CCC(156) + CC=CC(C)OO(88) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CC(C)OO(34) <=> CCC(156) + C=CCC(C)OO(89) origin: Disproportionation
rxn: CC=O(126) + C[CH]CC(C)OO(34) <=> C=C[O](148) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC=O(126) + C[CH]CC(C)OO(34) <=> C[C]=O(114) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)O(46) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCC(C)O(46) origin: Disproportionation
rxn: C=C[O](148) + CC(CC(C)OO)OO(98) <=> CC=O(126) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C[C]=O(114) + CC(CC(C)OO)OO(98) <=> CC=O(126) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [OH](25) + C[CH]O(157) <=> O(42) + CC=O(126) origin: Disproportionation
rxn: [OH](25) + CC[O](158) <=> O(42) + CC=O(126) origin: Disproportionation
rxn: [OH](25) + CCCC(C)O(46) <=> O(42) + [CH2]CCC(C)O(132) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(=O)CC(C)OO(95) <=> CCC(156) + CC(=O)CC(C)O[O](110) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(=O)CC(C)OO(95) <=> CCC(156) + C[C](CC(C)=O)OO(113) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(=O)CC(C)OO(95) <=> CCC(156) + CC([O])=CC(C)OO(115) origin: H_Abstraction
rxn: CCC(156) + [CH2]C(CC(C)=O)OO(116) <=> [CH2]CC(5) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(=O)CC(C)OO(95) <=> CCC(156) + C=C([O])CC(C)OO(118) origin: H_Abstraction
rxn: C[CH]O(157) + CC(=O)CC(C)O[O](110) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[O](158) + CC(=O)CC(C)O[O](110) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]O(157) + C[C](CC(C)=O)OO(113) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[O](158) + C[C](CC(C)=O)OO(113) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]O(157) + CC([O])=CC(C)OO(115) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[O](158) + CC([O])=CC(C)OO(115) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]C(CC(C)=O)OO(116) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[O](158) + [CH2]C(CC(C)=O)OO(116) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]O(157) + C=C([O])CC(C)OO(118) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[O](158) + C=C([O])CC(C)OO(118) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C[O](148) + C[C](O)CC(C)OO(133) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C]=O(114) + C[C](O)CC(C)OO(133) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C[O](148) + CC([O])CC(C)OO(99) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C]=O(114) + CC([O])CC(C)OO(99) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + [CH2]CCC(C)O(132) <=> CC(=O)CC(C)O[O](110) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + [CH2]CCC(C)O(132) <=> C[C](CC(C)=O)OO(113) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + [CH2]CCC(C)O(132) <=> CC([O])=CC(C)OO(115) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + CCCC(C)O(46) <=> CC(=O)CC(C)OO(95) + [CH2]CCC(C)O(132) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + [CH2]CCC(C)O(132) <=> C=C([O])CC(C)OO(118) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CC(C)OO)OO(98) <=> CCC(156) + C[C](CC(C)OO)OO(123) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CC(C)OO)OO(98) <=> CCC(156) + CC([CH]C(C)OO)OO(96) origin: H_Abstraction
rxn: CCC(156) + [CH2]C(CC(C)OO)OO(97) <=> [CH2]CC(5) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: C[CH]O(157) + CC(CC(C)OO)O[O](91) <=> CC=O(126) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC[O](158) + CC(CC(C)OO)O[O](91) <=> CC=O(126) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]O(157) + C[C](CC(C)OO)OO(123) <=> CC=O(126) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC[O](158) + C[C](CC(C)OO)OO(123) <=> CC=O(126) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]O(157) + CC([CH]C(C)OO)OO(96) <=> CC=O(126) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC[O](158) + CC([CH]C(C)OO)OO(96) <=> CC=O(126) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]C(CC(C)OO)OO(97) <=> CC=O(126) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC[O](158) + [CH2]C(CC(C)OO)OO(97) <=> CC=O(126) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CC(CC(C)OO)OO(98) <=> C[C](CC(C)OO)OO(123) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CC(CC(C)OO)OO(98) <=> CC([CH]C(C)OO)OO(96) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + CCCC(C)O(46) <=> [CH2]CCC(C)O(132) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCC(C)[O](41) <=> C=CC(18) + CCCC(C)O(46) origin: Disproportionation
rxn: [CH2]CC(5) + CCCC(C)[O](41) <=> CCC(156) + CCCC(C)=O(31) origin: Disproportionation
rxn: CC=O(126) + CCCC(C)[O](41) <=> C=C[O](148) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC=O(126) + CCCC(C)[O](41) <=> C[C]=O(114) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + [CH2]CCC(C)O(132) <=> CCCC(C)=O(31) + CCCC(C)O(46) origin: Disproportionation
rxn: CC=O(126) + [CH2]CC(5) <=> C=C[O](148) + CCC(156) origin: H_Abstraction
rxn: CC=O(126) + [CH2]CC(5) <=> C[C]=O(114) + CCC(156) origin: H_Abstraction
rxn: CC=O(126) + [CH2]CC(5) <=> C[CH]OCCC(166) origin: R_Addition_MultipleBond
rxn: [CH2]CC(5) + [CH2]CCC(C)O(132) <=> C=CC(18) + CCCC(C)O(46) origin: Disproportionation
rxn: CC=O(126) + CC=O(126) <=> CC1OOC1C(167) origin: 2+2_cycloaddition
rxn: C=C[O](148) + C[CH]O(157) <=> CC=O(126) + CC=O(126) origin: Disproportionation
rxn: C=C[O](148) + CC[O](158) <=> CC=O(126) + CC=O(126) origin: Disproportionation
rxn: C[C]=O(114) + C[CH]O(157) <=> CC=O(126) + CC=O(126) origin: Disproportionation
rxn: C[C]=O(114) + CC[O](158) <=> CC=O(126) + CC=O(126) origin: Disproportionation
rxn: C=COOCC(168) <=> CC=O(126) + CC=O(126) origin: Retroene
rxn: C=COC(C)O(169) <=> CC=O(126) + CC=O(126) origin: Retroene
rxn: CC=O(126) + [CH2]CCC(C)O(132) <=> C=C[O](148) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC=O(126) + [CH2]CCC(C)O(132) <=> C[C]=O(114) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + CCCC(C)O(46) origin: Disproportionation
rxn: CCO[O](170) + CCCC(C)OO[O](48) <=> oxygen(1) + CC=O(126) + CCCC(C)OO(24) origin: Peroxyl_Termination
rxn: CCO[O](170) + CCC(CC)OO[O](49) <=> oxygen(1) + CC=O(126) + CCC(CC)OO(27) origin: Peroxyl_Termination
rxn: [O]OO(138) + CCO[O](170) <=> oxygen(1) + OO(23) + CC=O(126) origin: Peroxyl_Termination
rxn: CCO[O](170) + CCCCCOO[O](139) <=> oxygen(1) + CC=O(126) + CCCCCOO(78) origin: Peroxyl_Termination
rxn: [O]O(13) + CCO[O](170) <=> oxygen(1) + O(42) + CC=O(126) origin: Peroxyl_Termination
rxn: CCO[O](170) + CC(=O)CC(C)OO[O](140) <=> oxygen(1) + CC=O(126) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: [CH2](3) + C=C(50) <=> C=CC(18) origin: 1,2_Insertion_carbene
rxn: [CH3](10) + [CH]=C(70) <=> C=CC(18) origin: R_Recombination
rxn: [H](8) + [CH2]C=C(67) <=> C=CC(18) origin: R_Recombination
rxn: [H](8) + C=[C]C(171) <=> C=CC(18) origin: R_Recombination
rxn: [H](8) + [CH]=CC(172) <=> C=CC(18) origin: R_Recombination
rxn: C[C]C(173) <=> C=CC(18) origin: Singlet_Carbene_Intra_Disproportionation
rxn: [CH]CC(174) <=> C=CC(18) origin: Singlet_Carbene_Intra_Disproportionation
rxn: [CH2](3) + CC(175) <=> CCC(156) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC(175) <=> CCC(156) origin: 1,2_Insertion_carbene
rxn: [CH3](10) + C[CH2](6) <=> CCC(156) origin: R_Recombination
rxn: [H](8) + C[CH]C(144) <=> CCC(156) origin: R_Recombination
rxn: [H](8) + [CH2]CC(5) <=> CCC(156) origin: R_Recombination
rxn: [CH2](3) + CCO[O](170) <=> CCCO[O](154) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCO[O](170) <=> CCCO[O](154) origin: 1,2_Insertion_carbene
rxn: CCCO[O](154) <=> CC[CH]OO(58) origin: intra_H_migration
rxn: CCCO[O](154) <=> C[CH]COO(176) origin: intra_H_migration
rxn: CCCO[O](154) <=> [CH2]CCOO(81) origin: intra_H_migration
rxn: [O]O(13) + [CH2]C=C(67) <=> oxygen(1) + C=CC(18) origin: H_Abstraction
rxn: [O]O(13) + C=[C]C(171) <=> oxygen(1) + C=CC(18) origin: H_Abstraction
rxn: oxygen(1) + C=CC(18) <=> [O]O(13) + [CH]=CC(172) origin: H_Abstraction
rxn: oxygen(1) + CCC(156) <=> [O]O(13) + C[CH]C(144) origin: H_Abstraction
rxn: oxygen(1) + CCCO[O](154) <=> CCCOOO[O](177) origin: R_Recombination
rxn: C[CH]C(144) + CC[CH]CC(7) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: C[CH]C(144) + C[CH]CCC(11) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: C=CC(18) + C[CH]CCC(11) <=> [CH2]C=C(67) + pentane(2) origin: H_Abstraction
rxn: C=[C]C(171) + pentane(2) <=> C=CC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH]=CC(172) + pentane(2) <=> C=CC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: C[CH]C(144) + pentane(2) <=> CCC(156) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCCO[O](154) + C[CH]CCC(11) <=> CCCOO(159) + CC=CCC(16) origin: Disproportionation
rxn: oxygen(1) + C[CH]C(144) <=> [O]O(13) + C=CC(18) origin: Disproportionation
rxn: CC(C)O[O](178) <=> [O]O(13) + C=CC(18) origin: HO2_Elimination_from_PeroxyRadical
rxn: OO(23) + [CH2]C=C(67) <=> [O]O(13) + C=CC(18) origin: H_Abstraction
rxn: OO(23) + C=[C]C(171) <=> [O]O(13) + C=CC(18) origin: H_Abstraction
rxn: OO(23) + [CH]=CC(172) <=> [O]O(13) + C=CC(18) origin: H_Abstraction
rxn: [O]O(13) + C=CC(18) <=> [CH2]C(C)OO(56) origin: R_Addition_MultipleBond
rxn: [O]O(13) + C=CC(18) <=> C[CH]COO(176) origin: R_Addition_MultipleBond
rxn: [O]O(13) + CCC(156) <=> OO(23) + C[CH]C(144) origin: H_Abstraction
rxn: [O]O(13) + CCCO[O](154) <=> CCCOOOO(181) origin: R_Recombination
rxn: C=CC(18) + CC[CH]CC(7) <=> [CH2]C=C(67) + pentane(2) origin: H_Abstraction
rxn: C=[C]C(171) + pentane(2) <=> C=CC(18) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH]=CC(172) + pentane(2) <=> C=CC(18) + CC[CH]CC(7) origin: H_Abstraction
rxn: C[CH]C(144) + pentane(2) <=> CCC(156) + CC[CH]CC(7) origin: H_Abstraction
rxn: CCCO[O](154) + CC[CH]CC(7) <=> CCCOO(159) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=C(67) + CCCC(C)OO(24) <=> C=CC(18) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C=[C]C(171) + CCCC(C)OO(24) <=> C=CC(18) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH]=CC(172) + CCCC(C)OO(24) <=> C=CC(18) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C[CH]C(144) + CCCC(C)OO(24) <=> CCC(156) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CCCO[O](154) + CCCC(C)O[O](20) <=> oxygen(1) + CCCO(164) + CCCC(C)=O(31) origin: Peroxyl_Termination
rxn: CCCO[O](154) + CCCC(C)O[O](20) <=> oxygen(1) + CCC=O(180) + CCCC(C)O(46) origin: Peroxyl_Termination
rxn: [CH2]C=C(67) + CCC(CC)OO(27) <=> C=CC(18) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=[C]C(171) + CCC(CC)OO(27) <=> C=CC(18) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [CH]=CC(172) + CCC(CC)OO(27) <=> C=CC(18) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C[CH]C(144) + CCC(CC)OO(27) <=> CCC(156) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CCCO[O](154) + CCC(CC)O[O](22) <=> oxygen(1) + CCC[O](179) + CCC([O])CC(44) origin: Peroxyl_Disproportionation
rxn: CCCO[O](154) + CCC(CC)O[O](22) <=> oxygen(1) + CCCO(164) + CCC(=O)CC(36) origin: Peroxyl_Termination
rxn: CCCO[O](154) + CCC(CC)O[O](22) <=> oxygen(1) + CCC=O(180) + CCC(O)CC(47) origin: Peroxyl_Termination
rxn: C=CC(18) + [CH2]CCCC(12) <=> [CH2]C=C(67) + pentane(2) origin: H_Abstraction
rxn: C=[C]C(171) + pentane(2) <=> C=CC(18) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH]=CC(172) + pentane(2) <=> C=CC(18) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CCC(156) + [CH2]CCCC(12) <=> C[CH]C(144) + pentane(2) origin: H_Abstraction
rxn: C[CH]C(144) + CCCC(C)O[O](20) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + CCC[C](C)OO(55) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]C(144) + CCC[C](C)OO(55) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]C(C)OO(32) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]C(144) + CC[CH]C(C)OO(32) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]C(144) + C[CH]CC(C)OO(34) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]C(CCC)OO(33) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]C(CCC)OO(33) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCC(C)OO(35) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CCC(C)OO(35) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCOO(159) + CCC[C](C)OO(55) <=> CCCO[O](154) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(159) + CC[CH]C(C)OO(32) <=> CCCO[O](154) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]C(CCC)OO(33) <=> CCCO[O](154) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCC(C)OO(35) <=> CCCO[O](154) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]C(144) + CCC(CC)O[O](22) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CC(5) + CC[C](CC)OO(59) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]C(144) + CC[C](CC)OO(59) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]C(CC)OO(37) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]C(144) + C[CH]C(CC)OO(37) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CC(CC)OO(38) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CC(CC)OO(38) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCOO(159) + CC[C](CC)OO(59) <=> CCCO[O](154) + CCC(CC)OO(27) origin: H_Abstraction
rxn: CCCOO(159) + C[CH]C(CC)OO(37) <=> CCCO[O](154) + CCC(CC)OO(27) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CC(CC)OO(38) <=> CCCO[O](154) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]C=C(67) + CCCCCOO(78) <=> C=CC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=[C]C(171) + CCCCCOO(78) <=> C=CC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH]=CC(172) + CCCCCOO(78) <=> C=CC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: C[CH]C(144) + CCCCCOO(78) <=> CCC(156) + CCCCCO[O](61) origin: H_Abstraction
rxn: CCCO[O](154) + CCCCCO[O](61) <=> oxygen(1) + CCC[O](179) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCO[O](154) + CCCCCO[O](61) <=> oxygen(1) + CCCO(164) + CCCCC=O(62) origin: Peroxyl_Termination
rxn: CCCO[O](154) + CCCCCO[O](61) <=> oxygen(1) + CCC=O(180) + CCCCCO(100) origin: Peroxyl_Termination
rxn: [CH2]CC(5) + C=CC[CH]C(69) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]C(144) + C=CC[CH]C(69) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]C=CCC(71) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]C=CCC(71) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCC=C(72) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CCC=C(72) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CC(5) + C=[C]CCC(73) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]C(144) + C=[C]CCC(73) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CC(5) + [CH]=CCCC(74) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]C(144) + [CH]=CCCC(74) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]C=C(67) + [CH2]CCCC(12) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: C=[C]C(171) + [CH2]CCCC(12) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: [CH]=CC(172) + [CH2]CCCC(12) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]C=C(67) + C[CH]CCC(11) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: C=[C]C(171) + C[CH]CCC(11) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: [CH]=CC(172) + C[CH]CCC(11) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CCCC(12) <=> CCC(156) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]C(144) + C[CH]CCC(11) <=> CCC(156) + C=CCCC(17) origin: Disproportionation
rxn: CCCOO(159) + C=CC[CH]C(69) <=> CCCO[O](154) + C=CCCC(17) origin: H_Abstraction
rxn: CCCO[O](154) + C=CCCC(17) <=> CCCOO(159) + [CH2]C=CCC(71) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCC=C(72) <=> CCCO[O](154) + C=CCCC(17) origin: H_Abstraction
rxn: CCCOO(159) + C=[C]CCC(73) <=> CCCO[O](154) + C=CCCC(17) origin: H_Abstraction
rxn: CCCOO(159) + [CH]=CCCC(74) <=> CCCO[O](154) + C=CCCC(17) origin: H_Abstraction
rxn: [O]O(13) + C[CH]C(144) <=> OO(23) + C=CC(18) origin: Disproportionation
rxn: C[CH]C(144) + CCCCCO[O](61) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]CCOO(64) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]C(144) + CC[CH]CCOO(64) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(5) + CCC[CH]COO(63) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]C(144) + CCC[CH]COO(63) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CCCOO(65) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]C(144) + C[CH]CCCOO(65) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(5) + CCCC[CH]OO(84) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]C(144) + CCCC[CH]OO(84) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCCCOO(66) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CCCCOO(66) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: CCCOO(159) + CC[CH]CCOO(64) <=> CCCO[O](154) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCOO(159) + CCC[CH]COO(63) <=> CCCO[O](154) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCOO(159) + C[CH]CCCOO(65) <=> CCCO[O](154) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCOO(159) + CCCC[CH]OO(84) <=> CCCO[O](154) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCCCOO(66) <=> CCCO[O](154) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]C(144) + CCCC(C)OO(24) <=> CCC(156) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CCCO[O](154) + C[CH]CC(C)OO(34) <=> CCCOO(159) + CC=CC(C)OO(88) origin: Disproportionation
rxn: CCCO[O](154) + C[CH]CC(C)OO(34) <=> CCCOO(159) + C=CCC(C)OO(89) origin: Disproportionation
rxn: [CH2]C=C(67) + CC(CC(C)OO)OO(98) <=> C=CC(18) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C=[C]C(171) + CC(CC(C)OO)OO(98) <=> C=CC(18) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH]=CC(172) + CC(CC(C)OO)OO(98) <=> C=CC(18) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C[CH]C(144) + CC(CC(C)OO)OO(98) <=> CCC(156) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: CCCO[O](154) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCC[O](179) + CC([O])CC(C)OO(99) origin: Peroxyl_Disproportionation
rxn: CCCO[O](154) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCCO(164) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: CCCO[O](154) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCC=O(180) + CC(O)CC(C)OO(101) origin: Peroxyl_Termination
rxn: O(42) + C=CC(18) <=> CCCO(164) origin: 1,3_Insertion_ROR
rxn: O(42) + C=CC(18) <=> CC(C)O(182) origin: 1,3_Insertion_ROR
rxn: [OH](25) + C[CH]C(144) <=> O(42) + C=CC(18) origin: Disproportionation
rxn: [CH2]CC(5) + CC(=O)CC(C)O[O](110) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]C(144) + CC(=O)CC(C)O[O](110) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CC(5) + C[C](CC(C)=O)OO(113) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]C(144) + C[C](CC(C)=O)OO(113) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CC(5) + CC([O])=CC(C)OO(115) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]C(144) + CC([O])=CC(C)OO(115) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]C(CC(C)=O)OO(116) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]C(CC(C)=O)OO(116) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CC(5) + C=C([O])CC(C)OO(118) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]C(144) + C=C([O])CC(C)OO(118) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C=C(67) + C[C](O)CC(C)OO(133) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=[C]C(171) + C[C](O)CC(C)OO(133) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH]=CC(172) + C[C](O)CC(C)OO(133) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C=C(67) + CC([O])CC(C)OO(99) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=[C]C(171) + CC([O])CC(C)OO(99) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH]=CC(172) + CC([O])CC(C)OO(99) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]C(144) + C[C](O)CC(C)OO(133) <=> CCC(156) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CC(5) + C[C](O)CC(C)OO(133) <=> CCC(156) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]C(144) + CC([O])CC(C)OO(99) <=> CCC(156) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CC(5) + CC([O])CC(C)OO(99) <=> CCC(156) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CCCOO(159) + CC(=O)CC(C)O[O](110) <=> CCCO[O](154) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: CCCOO(159) + C[C](CC(C)=O)OO(113) <=> CCCO[O](154) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: CCCO[O](154) + CC(=O)CC(C)OO(95) <=> CCCOO(159) + CC([O])=CC(C)OO(115) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]C(CC(C)=O)OO(116) <=> CCCO[O](154) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: CCCOO(159) + C=C([O])CC(C)OO(118) <=> CCCO[O](154) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: C[CH]C(144) + CC(CC(C)OO)O[O](91) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + C[C](CC(C)OO)OO(123) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]C(144) + C[C](CC(C)OO)OO(123) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + CC([CH]C(C)OO)OO(96) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]C(144) + CC([CH]C(C)OO)OO(96) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]C(CC(C)OO)OO(97) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]C(CC(C)OO)OO(97) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CCCOO(159) + C[C](CC(C)OO)OO(123) <=> CCCO[O](154) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCOO(159) + CC([CH]C(C)OO)OO(96) <=> CCCO[O](154) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]C(CC(C)OO)OO(97) <=> CCCO[O](154) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC(156) <=> C[CH]C(144) + CCC(156) origin: H_Abstraction
rxn: CC=O(126) + C=CC(18) <=> CC1COC1C(183) origin: 2+2_cycloaddition
rxn: CC=O(126) + C=CC(18) <=> CC1CC(C)O1(87) origin: 2+2_cycloaddition
rxn: C=C[O](148) + [CH2]CC(5) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: C=C[O](148) + C[CH]C(144) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: C[C]=O(114) + [CH2]CC(5) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: C[C]=O(114) + C[CH]C(144) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]C=C(67) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: C[CH]O(157) + C=[C]C(171) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: C[CH]O(157) + [CH]=CC(172) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: CC[O](158) + [CH2]C=C(67) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: CC[O](158) + C=[C]C(171) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: CC[O](158) + [CH]=CC(172) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: C=COC(C)C(184) <=> CC=O(126) + C=CC(18) origin: Retroene
rxn: C=COCCC(185) <=> CC=O(126) + C=CC(18) origin: Retroene
rxn: C=CCOCC(186) <=> CC=O(126) + C=CC(18) origin: Retroene
rxn: C[CH]O(157) + C[CH]C(144) <=> CC=O(126) + CCC(156) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]CC(5) <=> CC=O(126) + CCC(156) origin: Disproportionation
rxn: CC[O](158) + C[CH]C(144) <=> CC=O(126) + CCC(156) origin: Disproportionation
rxn: CC[O](158) + [CH2]CC(5) <=> CC=O(126) + CCC(156) origin: Disproportionation
rxn: C=C[O](148) + CCCOO(159) <=> CC=O(126) + CCCO[O](154) origin: H_Abstraction
rxn: C[C]=O(114) + CCCOO(159) <=> CC=O(126) + CCCO[O](154) origin: H_Abstraction
rxn: CC=O(126) + CCCO[O](154) <=> C[CH]OOOCCC(187) origin: R_Addition_MultipleBond
rxn: CC=O(126) + CCCO[O](154) <=> CCCOOC(C)[O](188) origin: R_Addition_MultipleBond
rxn: CCC(156) + [CH2]CCC(C)O(132) <=> C[CH]C(144) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCC(156) + [CH2]CCC(C)O(132) <=> [CH2]CC(5) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]C=C(67) + [CH2]CC(5) <=> C=CC(18) + C=CC(18) origin: Disproportionation
rxn: [CH2]C=C(67) + C[CH]C(144) <=> C=CC(18) + C=CC(18) origin: Disproportionation
rxn: C=[C]C(171) + [CH2]CC(5) <=> C=CC(18) + C=CC(18) origin: Disproportionation
rxn: C=[C]C(171) + C[CH]C(144) <=> C=CC(18) + C=CC(18) origin: Disproportionation
rxn: [CH]=CC(172) + [CH2]CC(5) <=> C=CC(18) + C=CC(18) origin: Disproportionation
rxn: [CH]=CC(172) + C[CH]C(144) <=> C=CC(18) + C=CC(18) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CC(5) <=> C=CC(18) + CCC(156) origin: Disproportionation
rxn: C[CH]C(144) + C[CH]C(144) <=> C=CC(18) + CCC(156) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CC(5) <=> C=CC(18) + CCC(156) origin: Disproportionation
rxn: [CH2]C=C(67) + CCCOO(159) <=> C=CC(18) + CCCO[O](154) origin: H_Abstraction
rxn: C=[C]C(171) + CCCOO(159) <=> C=CC(18) + CCCO[O](154) origin: H_Abstraction
rxn: [CH]=CC(172) + CCCOO(159) <=> C=CC(18) + CCCO[O](154) origin: H_Abstraction
rxn: C[CH]C(144) + CCCOO(159) <=> CCCO[O](154) + CCC(156) origin: H_Abstraction
rxn: CCCO[O](154) + CCCO[O](154) <=> oxygen(1) + CCC=O(180) + CCCO(164) origin: Peroxyl_Termination
rxn: [O]OO(138) + CCCOO[O](189) <=> oxygen(1) + [O]O(13) + CCCO[O](154) origin: Peroxyl_Disproportionation
rxn: CCCOO[O](189) + CCCC(C)OO[O](48) <=> oxygen(1) + CCCO[O](154) + CCCC(C)O[O](20) origin: Peroxyl_Disproportionation
rxn: CCCOO[O](189) + CCC(CC)OO[O](49) <=> oxygen(1) + CCCO[O](154) + CCC(CC)O[O](22) origin: Peroxyl_Disproportionation
rxn: CCCOO[O](189) + CCCCCOO[O](139) <=> oxygen(1) + CCCO[O](154) + CCCCCO[O](61) origin: Peroxyl_Disproportionation
rxn: CCCOO[O](189) + CCCOO[O](189) <=> oxygen(1) + CCCO[O](154) + CCCO[O](154) origin: Peroxyl_Disproportionation
rxn: CCCOO(159) + CCCC(C)OOO(135) <=> O(42) + CCCO[O](154) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOOO(190) + CCCC(C)OO(24) <=> O(42) + CCCO[O](154) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCC(CC)OOO(142) <=> O(42) + CCCO[O](154) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOOO(190) + CCC(CC)OO(27) <=> O(42) + CCCO[O](154) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCCCCOOO(143) <=> O(42) + CCCO[O](154) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOOO(190) + CCCCCOO(78) <=> O(42) + CCCO[O](154) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOOO(190) + CC(CC(C)OO)OO(98) <=> O(42) + CCCO[O](154) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCCOOO(190) <=> O(42) + CCCO[O](154) + CCCO[O](154) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2](3) + CC[O](158) <=> CCC[O](179) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC[O](158) <=> CCC[O](179) origin: 1,2_Insertion_carbene
rxn: [H](8) + CCC=O(180) <=> CCC[O](179) origin: R_Addition_MultipleBond
rxn: CCC[O](179) <=> CC[CH]O(192) origin: intra_H_migration
rxn: C[CH]CO(193) <=> CCC[O](179) origin: intra_H_migration
rxn: [CH2]CCO(194) <=> CCC[O](179) origin: intra_H_migration
rxn: [CH2](3) + CCOO(195) <=> CCCOO(159) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCOO(195) <=> CCCOO(159) origin: 1,2_Insertion_carbene
rxn: [H](8) + CCCO[O](154) <=> CCCOO(159) origin: R_Recombination
rxn: [CH2]OO(82) + C[CH2](6) <=> CCCOO(159) origin: R_Recombination
rxn: [CH3](10) + [CH2]COO(80) <=> CCCOO(159) origin: R_Recombination
rxn: [H](8) + C[CH]COO(176) <=> CCCOO(159) origin: R_Recombination
rxn: [H](8) + CC[CH]OO(58) <=> CCCOO(159) origin: R_Recombination
rxn: [H](8) + [CH2]CCOO(81) <=> CCCOO(159) origin: R_Recombination
rxn: [CH2](3) + C=CCCO(196) <=> C=CCC(C)O(152) origin: 1,2_Insertion_carbene
rxn: O(42) + C=CC=CC(197) <=> C=CCC(C)O(152) origin: 1,3_Insertion_ROR
rxn: O(42) + C=CCC=C(198) <=> C=CCC(C)O(152) origin: 1,3_Insertion_ROR
rxn: C=CO(146) + C=CC(18) <=> C=CCC(C)O(152) origin: 1,3_Insertion_ROR
rxn: [OH](25) + C=CC[CH]C(69) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: [H](8) + C=CCC(C)[O](199) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: C[CH]O(157) + [CH2]C=C(67) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: [CH3](10) + C=CC[CH]O(200) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: [H](8) + C=CC[C](C)O(201) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: [CH]=C(70) + [CH2]C(C)O(153) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: [H](8) + C=C[CH]C(C)O(202) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: [H](8) + [CH2]C(O)CC=C(203) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: [H](8) + C=[C]CC(C)O(204) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: [H](8) + [CH]=CCC(C)O(205) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: C=CCC(C)O(152) <=> C=CO(146) + C=CC(18) origin: Retroene
rxn: C[C]CC(C)O(206) <=> C=CCC(C)O(152) origin: Singlet_Carbene_Intra_Disproportionation
rxn: [CH]CCC(C)O(207) <=> C=CCC(C)O(152) origin: Singlet_Carbene_Intra_Disproportionation
rxn: oxygen(1) + CCC[O](179) <=> CCCOO[O](189) origin: R_Recombination
rxn: [O]O(13) + C[CH]COO(176) <=> oxygen(1) + CCCOO(159) origin: H_Abstraction
rxn: [O]O(13) + CC[CH]OO(58) <=> oxygen(1) + CCCOO(159) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCOO(81) <=> oxygen(1) + CCCOO(159) origin: H_Abstraction
rxn: CCC[O](179) + pentane(2) <=> CCCO(164) + CC[CH]CC(7) origin: H_Abstraction
rxn: CCC[O](179) + pentane(2) <=> CCCO(164) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC[O](179) + pentane(2) <=> CCCO(164) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CC[CH]CC(7) + C[CH]CC(C)O(131) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)O(131) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + C[CH]CC(C)O(131) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: CCC[O](179) + C[CH]CCC(11) <=> CCCO(164) + CC=CCC(16) origin: Disproportionation
rxn: CCC[O](179) + C[CH]CCC(11) <=> CCCO(164) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]COO(176) + pentane(2) <=> CCCOO(159) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC[CH]OO(58) + pentane(2) <=> CCCOO(159) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH2]CCOO(81) + pentane(2) <=> CCCOO(159) + C[CH]CCC(11) origin: H_Abstraction
rxn: [O]O(13) + CCC[O](179) <=> oxygen(1) + CCCO(164) origin: H_Abstraction
rxn: [O]O(13) + CCC[O](179) <=> CCCOOO(190) origin: R_Recombination
rxn: OO(23) + C[CH]COO(176) <=> [O]O(13) + CCCOO(159) origin: H_Abstraction
rxn: [O]O(13) + CCCOO(159) <=> OO(23) + CC[CH]OO(58) origin: H_Abstraction
rxn: OO(23) + [CH2]CCOO(81) <=> [O]O(13) + CCCOO(159) origin: H_Abstraction
rxn: CCC[O](179) + CC[CH]CC(7) <=> CCCO(164) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]COO(176) + pentane(2) <=> CCCOO(159) + CC[CH]CC(7) origin: H_Abstraction
rxn: CCCOO(159) + CC[CH]CC(7) <=> CC[CH]OO(58) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCOO(81) + pentane(2) <=> CCCOO(159) + CC[CH]CC(7) origin: H_Abstraction
rxn: C[CH]COO(176) + CCCC(C)OO(24) <=> CCCOO(159) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CC[CH]OO(58) + CCCC(C)OO(24) <=> CCCOO(159) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH2]CCOO(81) + CCCC(C)OO(24) <=> CCCOO(159) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C[CH]COO(176) + CCC(CC)OO(27) <=> CCCOO(159) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CC[CH]OO(58) + CCC(CC)OO(27) <=> CCCOO(159) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [CH2]CCOO(81) + CCC(CC)OO(27) <=> CCCOO(159) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCCC(12) <=> C[CH]COO(176) + pentane(2) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCCC(12) <=> CC[CH]OO(58) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCOO(81) + pentane(2) <=> CCCOO(159) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CCC[O](179) + CCCC(C)OO(24) <=> CCCO(164) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CCC[O](179) + CCCC(C)OO(24) <=> CCCO(164) + CCC[C](C)OO(55) origin: H_Abstraction
rxn: CCC[O](179) + CCCC(C)OO(24) <=> CCCO(164) + CC[CH]C(C)OO(32) origin: H_Abstraction
rxn: CCC[O](179) + CCCC(C)OO(24) <=> CCCO(164) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CCC[O](179) + CCCC(C)OO(24) <=> CCCO(164) + [CH2]C(CCC)OO(33) origin: H_Abstraction
rxn: CCC[O](179) + CCCC(C)OO(24) <=> CCCO(164) + [CH2]CCC(C)OO(35) origin: H_Abstraction
rxn: C[CH]CC(C)O(131) + CCCC(C)O[O](20) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCC[C](C)OO(55) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + CCC[C](C)OO(55) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CC[CH]C(C)OO(32) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + CC[CH]C(C)OO(32) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + C[CH]CC(C)OO(34) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + [CH2]C(CCC)OO(33) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + [CH2]C(CCC)OO(33) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + [CH2]CCC(C)OO(35) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + [CH2]CCC(C)OO(35) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](179) + CCC(CC)OO(27) <=> CCCO(164) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CCC[O](179) + CCC(CC)OO(27) <=> CCCO(164) + CC[C](CC)OO(59) origin: H_Abstraction
rxn: CCC[O](179) + CCC(CC)OO(27) <=> CCCO(164) + C[CH]C(CC)OO(37) origin: H_Abstraction
rxn: CCC[O](179) + CCC(CC)OO(27) <=> CCCO(164) + [CH2]CC(CC)OO(38) origin: H_Abstraction
rxn: CCCOO(159) + CCC(CC)OO(27) <=> O(42) + CCCO[O](154) + CCC([O])CC(44) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]CC(C)O(131) + CCC(CC)O[O](22) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CC[C](CC)OO(59) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + CC[C](CC)OO(59) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + C[CH]C(CC)OO(37) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + C[CH]C(CC)OO(37) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + [CH2]CC(CC)OO(38) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + [CH2]CC(CC)OO(38) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]COO(176) + CCCCCOO(78) <=> CCCOO(159) + CCCCCO[O](61) origin: H_Abstraction
rxn: CC[CH]OO(58) + CCCCCOO(78) <=> CCCOO(159) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH2]CCOO(81) + CCCCCOO(78) <=> CCCOO(159) + CCCCCO[O](61) origin: H_Abstraction
rxn: CCC[O](179) + C=CCCC(17) <=> CCCO(164) + C=CC[CH]C(69) origin: H_Abstraction
rxn: CCC[O](179) + C=CCCC(17) <=> CCCO(164) + [CH2]C=CCC(71) origin: H_Abstraction
rxn: CCC[O](179) + C=CCCC(17) <=> CCCO(164) + [CH2]CCC=C(72) origin: H_Abstraction
rxn: CCCO(164) + C=[C]CCC(73) <=> CCC[O](179) + C=CCCC(17) origin: H_Abstraction
rxn: CCCO(164) + [CH]=CCCC(74) <=> CCC[O](179) + C=CCCC(17) origin: H_Abstraction
rxn: C[CH]COO(176) + [CH2]CCCC(12) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: CC[CH]OO(58) + [CH2]CCCC(12) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CCOO(81) + [CH2]CCCC(12) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]COO(176) + C[CH]CCC(11) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: CC[CH]OO(58) + C[CH]CCC(11) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CCOO(81) + C[CH]CCC(11) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: C=CC[CH]C(69) + [CH2]CCC(C)O(132) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=CC[CH]C(69) + C[CH]CC(C)O(131) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH2]C=CCC(71) + [CH2]CCC(C)O(132) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH2]C=CCC(71) + C[CH]CC(C)O(131) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH2]CCC=C(72) + [CH2]CCC(C)O(132) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH2]CCC=C(72) + C[CH]CC(C)O(131) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=[C]CCC(73) + [CH2]CCC(C)O(132) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=[C]CCC(73) + C[CH]CC(C)O(131) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH]=CCCC(74) + [CH2]CCC(C)O(132) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH]=CCCC(74) + C[CH]CC(C)O(131) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=CCC(C)[O](199) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=CC[C](C)O(201) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=C[CH]C(C)O(202) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH2]C(O)CC=C(203) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=[C]CC(C)O(204) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH]=CCC(C)O(205) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=CCC(C)[O](199) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=CC[C](C)O(201) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=C[CH]C(C)O(202) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH2]C(O)CC=C(203) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=[C]CC(C)O(204) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH]=CCC(C)O(205) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [O]O(13) + CCCO(164) <=> OO(23) + CCC[O](179) origin: H_Abstraction
rxn: CCC[O](179) + CCCCCOO(78) <=> CCCO(164) + CCCCCO[O](61) origin: H_Abstraction
rxn: CCC[O](179) + CCCCCOO(78) <=> CCCO(164) + CC[CH]CCOO(64) origin: H_Abstraction
rxn: CCC[O](179) + CCCCCOO(78) <=> CCCO(164) + CCC[CH]COO(63) origin: H_Abstraction
rxn: CCC[O](179) + CCCCCOO(78) <=> CCCO(164) + C[CH]CCCOO(65) origin: H_Abstraction
rxn: CCC[O](179) + CCCCCOO(78) <=> CCCO(164) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: CCC[O](179) + CCCCCOO(78) <=> CCCO(164) + [CH2]CCCCOO(66) origin: H_Abstraction
rxn: CCCOO(159) + CCCCCOO(78) <=> O(42) + CCCO[O](154) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]CC(C)O(131) + CCCCCO[O](61) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CC[CH]CCOO(64) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + CC[CH]CCOO(64) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCC[CH]COO(63) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + CCC[CH]COO(63) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + C[CH]CCCOO(65) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + C[CH]CCCOO(65) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCCC[CH]OO(84) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + CCCC[CH]OO(84) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + [CH2]CCCCOO(66) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + [CH2]CCCCOO(66) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: C=CC(18) + C[CH]CC(C)OO(34) <=> [CH2]C=C(67) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C=[C]C(171) + CCCC(C)OO(24) <=> C=CC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [CH]=CC(172) + CCCC(C)OO(24) <=> C=CC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C[CH]COO(176) + CCCC(C)OO(24) <=> CCCOO(159) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CC[CH]OO(58) + CCCC(C)OO(24) <=> CCCOO(159) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [CH2]CCOO(81) + CCCC(C)OO(24) <=> CCCOO(159) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C[CH]COO(176) + CC(CC(C)OO)OO(98) <=> CCCOO(159) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: CC[CH]OO(58) + CC(CC(C)OO)OO(98) <=> CCCOO(159) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH2]CCOO(81) + CC(CC(C)OO)OO(98) <=> CCCOO(159) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [OH](25) + CCCO(164) <=> O(42) + CCC[O](179) origin: H_Abstraction
rxn: O(42) + C=CCC(C)O(152) <=> CC(O)CCCO(208) origin: 1,3_Insertion_ROR
rxn: O(42) + C=CCC(C)O(152) <=> CC(O)CC(C)O(209) origin: 1,3_Insertion_ROR
rxn: [OH](25) + C[CH]CC(C)O(131) <=> O(42) + C=CCC(C)O(152) origin: Disproportionation
rxn: CCC[O](179) + CC(=O)CC(C)OO(95) <=> CCCO(164) + CC(=O)CC(C)O[O](110) origin: H_Abstraction
rxn: CCC[O](179) + CC(=O)CC(C)OO(95) <=> CCCO(164) + C[C](CC(C)=O)OO(113) origin: H_Abstraction
rxn: CCC[O](179) + CC(=O)CC(C)OO(95) <=> CCCO(164) + CC([O])=CC(C)OO(115) origin: H_Abstraction
rxn: CCC[O](179) + CC(=O)CC(C)OO(95) <=> CCCO(164) + [CH2]C(CC(C)=O)OO(116) origin: H_Abstraction
rxn: CCC[O](179) + CC(=O)CC(C)OO(95) <=> CCCO(164) + C=C([O])CC(C)OO(118) origin: H_Abstraction
rxn: CCCOO(159) + CC(=O)CC(C)OO(95) <=> O(42) + CCC[O](179) + CC(=O)CC(C)O[O](110) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CC(=O)CC(C)OO(95) <=> O(42) + CCCO[O](154) + CC(=O)CC(C)[O](108) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCO[O](154) + C[C](O)CC(C)OO(133) <=> CCCOO(159) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]COO(176) + C[C](O)CC(C)OO(133) <=> CCCOO(159) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[CH]OO(58) + C[C](O)CC(C)OO(133) <=> CCCOO(159) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CCOO(81) + C[C](O)CC(C)OO(133) <=> CCCOO(159) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CCCO[O](154) + CC([O])CC(C)OO(99) <=> CCCOO(159) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]COO(176) + CC([O])CC(C)OO(99) <=> CCCOO(159) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[CH]OO(58) + CC([O])CC(C)OO(99) <=> CCCOO(159) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CCOO(81) + CC([O])CC(C)OO(99) <=> CCCOO(159) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](110) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](110) + C[CH]CC(C)O(131) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C](CC(C)=O)OO(113) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C](CC(C)=O)OO(113) + C[CH]CC(C)O(131) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC([O])=CC(C)OO(115) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC([O])=CC(C)OO(115) + C[CH]CC(C)O(131) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(CC(C)=O)OO(116) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(CC(C)=O)OO(116) + C[CH]CC(C)O(131) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C([O])CC(C)OO(118) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C([O])CC(C)OO(118) + C[CH]CC(C)O(131) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=CCC(C)[O](199) + C[C](O)CC(C)OO(133) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=CC[C](C)O(201) + C[C](O)CC(C)OO(133) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C[CH]C(C)O(202) + C[C](O)CC(C)OO(133) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(O)CC=C(203) + C[C](O)CC(C)OO(133) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=[C]CC(C)O(204) + C[C](O)CC(C)OO(133) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH]=CCC(C)O(205) + C[C](O)CC(C)OO(133) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=CCC(C)[O](199) + CC([O])CC(C)OO(99) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=CC[C](C)O(201) + CC([O])CC(C)OO(99) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C[CH]C(C)O(202) + CC([O])CC(C)OO(99) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(O)CC=C(203) + CC([O])CC(C)OO(99) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=[C]CC(C)O(204) + CC([O])CC(C)OO(99) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH]=CCC(C)O(205) + CC([O])CC(C)OO(99) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CCC[O](179) + CC(CC(C)OO)OO(98) <=> CCCO(164) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: CCC[O](179) + CC(CC(C)OO)OO(98) <=> CCCO(164) + C[C](CC(C)OO)OO(123) origin: H_Abstraction
rxn: CCC[O](179) + CC(CC(C)OO)OO(98) <=> CCCO(164) + CC([CH]C(C)OO)OO(96) origin: H_Abstraction
rxn: CCC[O](179) + CC(CC(C)OO)OO(98) <=> CCCO(164) + [CH2]C(CC(C)OO)OO(97) origin: H_Abstraction
rxn: CCCOO(159) + CC(CC(C)OO)OO(98) <=> O(42) + CCCO[O](154) + CC([O])CC(C)OO(99) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]CC(C)O(131) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + C[C](CC(C)OO)OO(123) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + C[C](CC(C)OO)OO(123) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CC([CH]C(C)OO)OO(96) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + CC([CH]C(C)OO)OO(96) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + [CH2]C(CC(C)OO)OO(97) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + [CH2]C(CC(C)OO)OO(97) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + CCCOO(159) <=> C[CH]COO(176) + CCC(156) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCOO(159) <=> CC[CH]OO(58) + CCC(156) origin: H_Abstraction
rxn: [CH2]CCOO(81) + CCC(156) <=> [CH2]CC(5) + CCCOO(159) origin: H_Abstraction
rxn: CC=O(126) + CCC[O](179) <=> C=C[O](148) + CCCO(164) origin: H_Abstraction
rxn: CC=O(126) + CCC[O](179) <=> C[C]=O(114) + CCCO(164) origin: H_Abstraction
rxn: CC=O(126) + CCC[O](179) <=> C[CH]OOCCC(210) origin: R_Addition_MultipleBond
rxn: CC=O(126) + CCC[O](179) <=> CCCOC(C)[O](211) origin: R_Addition_MultipleBond
rxn: C[CH]O(157) + CCCO[O](154) <=> CC=O(126) + CCCOO(159) origin: Disproportionation
rxn: C[CH]O(157) + C[CH]COO(176) <=> CC=O(126) + CCCOO(159) origin: Disproportionation
rxn: C[CH]O(157) + CC[CH]OO(58) <=> CC=O(126) + CCCOO(159) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]CCOO(81) <=> CC=O(126) + CCCOO(159) origin: Disproportionation
rxn: CC[O](158) + CCCO[O](154) <=> CC=O(126) + CCCOO(159) origin: Disproportionation
rxn: CC[O](158) + C[CH]COO(176) <=> CC=O(126) + CCCOO(159) origin: Disproportionation
rxn: CC[O](158) + CC[CH]OO(58) <=> CC=O(126) + CCCOO(159) origin: Disproportionation
rxn: CC[O](158) + [CH2]CCOO(81) <=> CC=O(126) + CCCOO(159) origin: Disproportionation
rxn: C=C[O](148) + [CH2]CCC(C)O(132) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=C[O](148) + C[CH]CC(C)O(131) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[C]=O(114) + [CH2]CCC(C)O(132) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[C]=O(114) + C[CH]CC(C)O(131) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]O(157) + C=CCC(C)[O](199) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]O(157) + C=CC[C](C)O(201) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]O(157) + C=C[CH]C(C)O(202) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]C(O)CC=C(203) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]O(157) + C=[C]CC(C)O(204) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]O(157) + [CH]=CCC(C)O(205) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: CC[O](158) + C=CCC(C)[O](199) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: CC[O](158) + C=CC[C](C)O(201) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: CC[O](158) + C=C[CH]C(C)O(202) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: CC[O](158) + [CH2]C(O)CC=C(203) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: CC[O](158) + C=[C]CC(C)O(204) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: CC[O](158) + [CH]=CCC(C)O(205) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: CCCOO(159) + [CH2]CCC(C)O(132) <=> CCCO[O](154) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCC(C)O(132) <=> C[CH]COO(176) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCC(C)O(132) <=> CC[CH]OO(58) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCOO(81) + CCCC(C)O(46) <=> CCCOO(159) + [CH2]CCC(C)O(132) origin: H_Abstraction
rxn: C=CC(18) + CCC[O](179) <=> [CH2]C=C(67) + CCCO(164) origin: H_Abstraction
rxn: C=[C]C(171) + CCCO(164) <=> C=CC(18) + CCC[O](179) origin: H_Abstraction
rxn: [CH]=CC(172) + CCCO(164) <=> C=CC(18) + CCC[O](179) origin: H_Abstraction
rxn: [CH2]CC(5) + C[CH]COO(176) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]OO(58) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCOO(81) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: C[CH]C(144) + CCCO[O](154) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: C[CH]C(144) + C[CH]COO(176) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: C[CH]C(144) + CC[CH]OO(58) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CCOO(81) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: C[CH]C(144) + CCCO(164) <=> CCC[O](179) + CCC(156) origin: H_Abstraction
rxn: CCC[O](179) + CCC(156) <=> [CH2]CC(5) + CCCO(164) origin: H_Abstraction
rxn: C[CH]C(144) + [CH2]CCC(C)O(132) <=> CCC(156) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]C(144) + C[CH]CC(C)O(131) <=> CCC(156) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CC(C)O(131) <=> CCC(156) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]COO(176) + CCCOO(159) <=> CCCO[O](154) + CCCOO(159) origin: H_Abstraction
rxn: CC[CH]OO(58) + CCCOO(159) <=> CCCO[O](154) + CCCOO(159) origin: H_Abstraction
rxn: [CH2]CCOO(81) + CCCOO(159) <=> CCCO[O](154) + CCCOO(159) origin: H_Abstraction
rxn: CCC[O](179) + CCC[O](179) <=> CCC=O(180) + CCCO(164) origin: Disproportionation
rxn: CCC[O](179) + CCCOO(159) <=> CCCO[O](154) + CCCO(164) origin: H_Abstraction
rxn: CCC[O](179) + CCCOO(159) <=> C[CH]COO(176) + CCCO(164) origin: H_Abstraction
rxn: CCC[O](179) + CCCOO(159) <=> CC[CH]OO(58) + CCCO(164) origin: H_Abstraction
rxn: CCC[O](179) + CCCOO(159) <=> [CH2]CCOO(81) + CCCO(164) origin: H_Abstraction
rxn: CCCC(C)OO[O](48) + CCCCCOO[O](139) <=> oxygen(1) + CCCC(C)O[O](20) + CCCCCO[O](61) origin: Peroxyl_Disproportionation
rxn: CCCOO[O](189) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCCOO(159) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: CCO[O](170) + CCCOO[O](189) <=> oxygen(1) + CC=O(126) + CCCOO(159) origin: Peroxyl_Termination
rxn: [C-]#[O+](102) + CC(175) <=> CCC=O(180) origin: 1,2_Insertion_CO
rxn: [CH2](3) + CC=O(126) <=> CCC=O(180) origin: 1,2_Insertion_carbene
rxn: C=COC(212) <=> CCC=O(180) origin: 1,3_sigmatropic_rearrangement
rxn: CC=CO(213) <=> CCC=O(180) origin: Ketoenol
rxn: [CH3](10) + C=C[O](148) <=> CCC=O(180) origin: R_Recombination
rxn: [CH]=O(147) + C[CH2](6) <=> CCC=O(180) origin: R_Recombination
rxn: [H](8) + CC=C[O](214) <=> CCC=O(180) origin: R_Recombination
rxn: [H](8) + [CH2]CC=O(215) <=> CCC=O(180) origin: R_Recombination
rxn: [H](8) + CC[C]=O(216) <=> CCC=O(180) origin: R_Recombination
rxn: [H][H](217) + [C-]#[O+](102) <=> C=O(191) origin: 1,2_Insertion_CO
rxn: [H](8) + [CH]=O(147) <=> C=O(191) origin: R_Recombination
rxn: [H](8) + C=C(50) <=> C[CH2](6) origin: R_Addition_MultipleBond
rxn: [O]O(13) + CC=C[O](214) <=> oxygen(1) + CCC=O(180) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CC=O(215) <=> oxygen(1) + CCC=O(180) origin: H_Abstraction
rxn: oxygen(1) + CCC=O(180) <=> [O]O(13) + CC[C]=O(216) origin: H_Abstraction
rxn: oxygen(1) + C=O(191) <=> [O]O(13) + [CH]=O(147) origin: H_Abstraction
rxn: oxygen(1) + C[CH2](6) <=> [O]O(13) + C=C(50) origin: Disproportionation
rxn: CCO[O](170) <=> oxygen(1) + C[CH2](6) origin: R_Recombination
rxn: CC[CH]O(192) + CC[CH]CC(7) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: CC[CH]O(192) + C[CH]CCC(11) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]CCCC(12) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: [CH2]O(218) + CC[CH]CC(7) <=> C=O(191) + pentane(2) origin: Disproportionation
rxn: C[O](219) + CC[CH]CC(7) <=> C=O(191) + pentane(2) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]CCC(11) <=> C=O(191) + pentane(2) origin: Disproportionation
rxn: C[O](219) + C[CH]CCC(11) <=> C=O(191) + pentane(2) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CCCC(12) <=> C=O(191) + pentane(2) origin: Disproportionation
rxn: C[O](219) + [CH2]CCCC(12) <=> C=O(191) + pentane(2) origin: Disproportionation
rxn: C[CH2](6) + pentane(2) <=> CC(175) + CC[CH]CC(7) origin: H_Abstraction
rxn: C[CH2](6) + pentane(2) <=> CC(175) + C[CH]CCC(11) origin: H_Abstraction
rxn: C[CH2](6) + pentane(2) <=> CC(175) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CCC=O(180) + C[CH]CCC(11) <=> CC=C[O](214) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC=O(215) + pentane(2) <=> CCC=O(180) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC=O(180) + C[CH]CCC(11) <=> CC[C]=O(216) + pentane(2) origin: H_Abstraction
rxn: C=O(191) + C[CH]CCC(11) <=> [CH]=O(147) + pentane(2) origin: H_Abstraction
rxn: C[CH2](6) + C[CH]CCC(11) <=> C=C(50) + pentane(2) origin: Disproportionation
rxn: C[CH2](6) + C[CH]CCC(11) <=> CC(175) + CC=CCC(16) origin: Disproportionation
rxn: C[CH2](6) + C[CH]CCC(11) <=> CC(175) + C=CCCC(17) origin: Disproportionation
rxn: oxygen(1) + CC[CH]O(192) <=> [O]O(13) + CCC=O(180) origin: Disproportionation
rxn: CCC(O)O[O](220) <=> [O]O(13) + CCC=O(180) origin: HO2_Elimination_from_PeroxyRadical
rxn: OO(23) + CC=C[O](214) <=> [O]O(13) + CCC=O(180) origin: H_Abstraction
rxn: OO(23) + [CH2]CC=O(215) <=> [O]O(13) + CCC=O(180) origin: H_Abstraction
rxn: OO(23) + CC[C]=O(216) <=> [O]O(13) + CCC=O(180) origin: H_Abstraction
rxn: [O]O(13) + CCC=O(180) <=> CC[CH]OOO(221) origin: R_Addition_MultipleBond
rxn: [O]O(13) + CCC=O(180) <=> CCC([O])OO(222) origin: R_Addition_MultipleBond
rxn: oxygen(1) + [CH2]O(218) <=> [O]O(13) + C=O(191) origin: Disproportionation
rxn: oxygen(1) + C[O](219) <=> [O]O(13) + C=O(191) origin: Disproportionation
rxn: [O]OCO(223) <=> [O]O(13) + C=O(191) origin: HO2_Elimination_from_PeroxyRadical
rxn: [O]O(13) + C=O(191) <=> OO(23) + [CH]=O(147) origin: H_Abstraction
rxn: [O]O(13) + C=O(191) <=> [CH2]OOO(224) origin: R_Addition_MultipleBond
rxn: [O]O(13) + C=O(191) <=> [O]COO(225) origin: R_Addition_MultipleBond
rxn: [O]O(13) + C[CH2](6) <=> OO(23) + C=C(50) origin: Disproportionation
rxn: oxygen(1) + CC(175) <=> [O]O(13) + C[CH2](6) origin: H_Abstraction
rxn: [O]O(13) + C[CH2](6) <=> CCOO(195) origin: R_Recombination
rxn: CCC=O(180) + CC[CH]CC(7) <=> CC=C[O](214) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC=O(215) + pentane(2) <=> CCC=O(180) + CC[CH]CC(7) origin: H_Abstraction
rxn: CCC=O(180) + CC[CH]CC(7) <=> CC[C]=O(216) + pentane(2) origin: H_Abstraction
rxn: C=O(191) + CC[CH]CC(7) <=> [CH]=O(147) + pentane(2) origin: H_Abstraction
rxn: C[CH2](6) + CC[CH]CC(7) <=> C=C(50) + pentane(2) origin: Disproportionation
rxn: C[CH2](6) + CC[CH]CC(7) <=> CC(175) + CC=CCC(16) origin: Disproportionation
rxn: CC=C[O](214) + CCCC(C)OO(24) <=> CCC=O(180) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH2]CC=O(215) + CCCC(C)OO(24) <=> CCC=O(180) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CC[C]=O(216) + CCCC(C)OO(24) <=> CCC=O(180) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C=O(191) + CCCC(C)O[O](20) <=> [CH]=O(147) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH2](6) + CCCC(C)O[O](20) <=> C=C(50) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC=C[O](214) + CCC(CC)OO(27) <=> CCC=O(180) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [CH2]CC=O(215) + CCC(CC)OO(27) <=> CCC=O(180) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CC[C]=O(216) + CCC(CC)OO(27) <=> CCC=O(180) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=O(191) + CCC(CC)O[O](22) <=> [CH]=O(147) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH2](6) + CCC(CC)O[O](22) <=> C=C(50) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC=O(180) + [CH2]CCCC(12) <=> CC=C[O](214) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC=O(215) + pentane(2) <=> CCC=O(180) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CCC=O(180) + [CH2]CCCC(12) <=> CC[C]=O(216) + pentane(2) origin: H_Abstraction
rxn: C=O(191) + [CH2]CCCC(12) <=> [CH]=O(147) + pentane(2) origin: H_Abstraction
rxn: C[CH2](6) + [CH2]CCCC(12) <=> C=C(50) + pentane(2) origin: Disproportionation
rxn: C[CH2](6) + [CH2]CCCC(12) <=> CC(175) + C=CCCC(17) origin: Disproportionation
rxn: CC[CH]O(192) + CCCC(C)O[O](20) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]O(192) + CCC[C](C)OO(55) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](179) + CCC[C](C)OO(55) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]O(192) + CC[CH]C(C)OO(32) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](179) + CC[CH]C(C)OO(32) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]O(192) + C[CH]CC(C)OO(34) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]C(CCC)OO(33) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](179) + [CH2]C(CCC)OO(33) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]CCC(C)OO(35) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](179) + [CH2]CCC(C)OO(35) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + CCCC(C)O[O](20) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + CCCC(C)O[O](20) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + CCC[C](C)OO(55) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + CCC[C](C)OO(55) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + CC[CH]C(C)OO(32) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + CC[CH]C(C)OO(32) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]CC(C)OO(34) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + C[CH]CC(C)OO(34) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]C(CCC)OO(33) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + [CH2]C(CCC)OO(33) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CCC(C)OO(35) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + [CH2]CCC(C)OO(35) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC(175) + CCCC(C)O[O](20) <=> C[CH2](6) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH2](6) + CCCC(C)OO(24) <=> CC(175) + CCC[C](C)OO(55) origin: H_Abstraction
rxn: C[CH2](6) + CCCC(C)OO(24) <=> CC(175) + CC[CH]C(C)OO(32) origin: H_Abstraction
rxn: C[CH2](6) + CCCC(C)OO(24) <=> CC(175) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CC(175) + [CH2]C(CCC)OO(33) <=> C[CH2](6) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC(175) + [CH2]CCC(C)OO(35) <=> C[CH2](6) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[CH]O(192) + CCC(CC)O[O](22) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]O(192) + CC[C](CC)OO(59) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC[O](179) + CC[C](CC)OO(59) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]O(192) + C[CH]C(CC)OO(37) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC[O](179) + C[CH]C(CC)OO(37) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]CC(CC)OO(38) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC[O](179) + [CH2]CC(CC)OO(38) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]O(218) + CCC(CC)O[O](22) <=> C=O(191) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[O](219) + CCC(CC)O[O](22) <=> C=O(191) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]O(218) + CC[C](CC)OO(59) <=> C=O(191) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[O](219) + CC[C](CC)OO(59) <=> C=O(191) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]C(CC)OO(37) <=> C=O(191) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[O](219) + C[CH]C(CC)OO(37) <=> C=O(191) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CC(CC)OO(38) <=> C=O(191) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[O](219) + [CH2]CC(CC)OO(38) <=> C=O(191) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC(175) + CCC(CC)O[O](22) <=> C[CH2](6) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH2](6) + CCC(CC)OO(27) <=> CC(175) + CC[C](CC)OO(59) origin: H_Abstraction
rxn: C[CH2](6) + CCC(CC)OO(27) <=> CC(175) + C[CH]C(CC)OO(37) origin: H_Abstraction
rxn: C[CH2](6) + CCC(CC)OO(27) <=> CC(175) + [CH2]CC(CC)OO(38) origin: H_Abstraction
rxn: CC=C[O](214) + CCCCCOO(78) <=> CCC=O(180) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH2]CC=O(215) + CCCCCOO(78) <=> CCC=O(180) + CCCCCO[O](61) origin: H_Abstraction
rxn: CC[C]=O(216) + CCCCCOO(78) <=> CCC=O(180) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=O(191) + CCCCCO[O](61) <=> [CH]=O(147) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH2](6) + CCCCCO[O](61) <=> C=C(50) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]O(192) + C=CC[CH]C(69) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CCC[O](179) + C=CC[CH]C(69) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]C=CCC(71) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CCC[O](179) + [CH2]C=CCC(71) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]CCC=C(72) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CCC[O](179) + [CH2]CCC=C(72) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CC[CH]O(192) + C=[C]CCC(73) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CCC[O](179) + C=[C]CCC(73) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CC[CH]O(192) + [CH]=CCCC(74) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CCC[O](179) + [CH]=CCCC(74) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CC=C[O](214) + [CH2]CCCC(12) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CC=O(215) + [CH2]CCCC(12) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CC[C]=O(216) + [CH2]CCCC(12) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CC=C[O](214) + C[CH]CCC(11) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CC=O(215) + C[CH]CCC(11) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CC[C]=O(216) + C[CH]CCC(11) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]O(218) + C=CC[CH]C(69) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: C[O](219) + C=CC[CH]C(69) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]C=CCC(71) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: C[O](219) + [CH2]C=CCC(71) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CCC=C(72) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: C[O](219) + [CH2]CCC=C(72) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]O(218) + C=[C]CCC(73) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: C[O](219) + C=[C]CCC(73) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]O(218) + [CH]=CCCC(74) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: C[O](219) + [CH]=CCCC(74) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: [CH]=O(147) + [CH2]CCCC(12) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: [CH]=O(147) + C[CH]CCC(11) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: C[CH2](6) + C=CCCC(17) <=> CC(175) + C=CC[CH]C(69) origin: H_Abstraction
rxn: CC(175) + [CH2]C=CCC(71) <=> C[CH2](6) + C=CCCC(17) origin: H_Abstraction
rxn: CC(175) + [CH2]CCC=C(72) <=> C[CH2](6) + C=CCCC(17) origin: H_Abstraction
rxn: C[CH2](6) + C=CCCC(17) <=> CC(175) + C=[C]CCC(73) origin: H_Abstraction
rxn: C[CH2](6) + C=CCCC(17) <=> CC(175) + [CH]=CCCC(74) origin: H_Abstraction
rxn: [O]O(13) + CC[CH]O(192) <=> OO(23) + CCC=O(180) origin: Disproportionation
rxn: [O]O(13) + [CH2]O(218) <=> OO(23) + C=O(191) origin: Disproportionation
rxn: [O]O(13) + C[O](219) <=> OO(23) + C=O(191) origin: Disproportionation
rxn: [O]O(13) + CC(175) <=> OO(23) + C[CH2](6) origin: H_Abstraction
rxn: CC[CH]O(192) + CCCCCO[O](61) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]O(192) + CC[CH]CCOO(64) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[O](179) + CC[CH]CCOO(64) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]O(192) + CCC[CH]COO(63) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[O](179) + CCC[CH]COO(63) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]O(192) + C[CH]CCCOO(65) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[O](179) + C[CH]CCCOO(65) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]O(192) + CCCC[CH]OO(84) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[O](179) + CCCC[CH]OO(84) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]CCCCOO(66) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[O](179) + [CH2]CCCCOO(66) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]O(218) + CCCCCO[O](61) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: C[O](219) + CCCCCO[O](61) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]O(218) + CC[CH]CCOO(64) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: C[O](219) + CC[CH]CCOO(64) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]O(218) + CCC[CH]COO(63) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: C[O](219) + CCC[CH]COO(63) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]CCCOO(65) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: C[O](219) + C[CH]CCCOO(65) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]O(218) + CCCC[CH]OO(84) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: C[O](219) + CCCC[CH]OO(84) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CCCCOO(66) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: C[O](219) + [CH2]CCCCOO(66) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: CC(175) + CCCCCO[O](61) <=> C[CH2](6) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH2](6) + CCCCCOO(78) <=> CC(175) + CC[CH]CCOO(64) origin: H_Abstraction
rxn: C[CH2](6) + CCCCCOO(78) <=> CC(175) + CCC[CH]COO(63) origin: H_Abstraction
rxn: C[CH2](6) + CCCCCOO(78) <=> CC(175) + C[CH]CCCOO(65) origin: H_Abstraction
rxn: C[CH2](6) + CCCCCOO(78) <=> CC(175) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: CC(175) + [CH2]CCCCOO(66) <=> C[CH2](6) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC=O(180) + C[CH]CC(C)OO(34) <=> CC=C[O](214) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CC=O(215) + CCCC(C)OO(24) <=> CCC=O(180) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CCC=O(180) + C[CH]CC(C)OO(34) <=> CC[C]=O(216) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH2](6) + C[CH]CC(C)OO(34) <=> C=C(50) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH2](6) + C[CH]CC(C)OO(34) <=> CC(175) + CC=CC(C)OO(88) origin: Disproportionation
rxn: C[CH2](6) + C[CH]CC(C)OO(34) <=> CC(175) + C=CCC(C)OO(89) origin: Disproportionation
rxn: CC=C[O](214) + CC(CC(C)OO)OO(98) <=> CCC=O(180) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH2]CC=O(215) + CC(CC(C)OO)OO(98) <=> CCC=O(180) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: CC[C]=O(216) + CC(CC(C)OO)OO(98) <=> CCC=O(180) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH]=O(147) + CC(CC(C)OO)OO(98) <=> C=O(191) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C[CH2](6) + CC(CC(C)OO)O[O](91) <=> C=C(50) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [OH](25) + CC[CH]O(192) <=> O(42) + CCC=O(180) origin: Disproportionation
rxn: [OH](25) + [CH2]O(218) <=> O(42) + C=O(191) origin: Disproportionation
rxn: [OH](25) + C[O](219) <=> O(42) + C=O(191) origin: Disproportionation
rxn: [OH](25) + CC(175) <=> O(42) + C[CH2](6) origin: H_Abstraction
rxn: CC[CH]O(192) + CC(=O)CC(C)O[O](110) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CCC[O](179) + CC(=O)CC(C)O[O](110) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[CH]O(192) + C[C](CC(C)=O)OO(113) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CCC[O](179) + C[C](CC(C)=O)OO(113) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[CH]O(192) + CC([O])=CC(C)OO(115) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CCC[O](179) + CC([O])=CC(C)OO(115) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]C(CC(C)=O)OO(116) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CCC[O](179) + [CH2]C(CC(C)=O)OO(116) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[CH]O(192) + C=C([O])CC(C)OO(118) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CCC[O](179) + C=C([O])CC(C)OO(118) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC=C[O](214) + C[C](O)CC(C)OO(133) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CC=O(215) + C[C](O)CC(C)OO(133) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[C]=O(216) + C[C](O)CC(C)OO(133) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC=C[O](214) + CC([O])CC(C)OO(99) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CC=O(215) + CC([O])CC(C)OO(99) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[C]=O(216) + CC([O])CC(C)OO(99) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]O(218) + CC(=O)CC(C)O[O](110) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[O](219) + CC(=O)CC(C)O[O](110) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]O(218) + C[C](CC(C)=O)OO(113) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[O](219) + C[C](CC(C)=O)OO(113) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]O(218) + CC([O])=CC(C)OO(115) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[O](219) + CC([O])=CC(C)OO(115) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]C(CC(C)=O)OO(116) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[O](219) + [CH2]C(CC(C)=O)OO(116) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]O(218) + C=C([O])CC(C)OO(118) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[O](219) + C=C([O])CC(C)OO(118) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH]=O(147) + C[C](O)CC(C)OO(133) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH]=O(147) + CC([O])CC(C)OO(99) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(175) + CC(=O)CC(C)O[O](110) <=> C[CH2](6) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: C[CH2](6) + CC(=O)CC(C)OO(95) <=> CC(175) + C[C](CC(C)=O)OO(113) origin: H_Abstraction
rxn: C[CH2](6) + CC(=O)CC(C)OO(95) <=> CC(175) + CC([O])=CC(C)OO(115) origin: H_Abstraction
rxn: CC(175) + [CH2]C(CC(C)=O)OO(116) <=> C[CH2](6) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: C[CH2](6) + CC(=O)CC(C)OO(95) <=> CC(175) + C=C([O])CC(C)OO(118) origin: H_Abstraction
rxn: CC[CH]O(192) + CC(CC(C)OO)O[O](91) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC[CH]O(192) + C[C](CC(C)OO)OO(123) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CCC[O](179) + C[C](CC(C)OO)OO(123) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC[CH]O(192) + CC([CH]C(C)OO)OO(96) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CCC[O](179) + CC([CH]C(C)OO)OO(96) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]C(CC(C)OO)OO(97) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CCC[O](179) + [CH2]C(CC(C)OO)OO(97) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]O(218) + CC(CC(C)OO)O[O](91) <=> C=O(191) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[O](219) + CC(CC(C)OO)O[O](91) <=> C=O(191) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]O(218) + C[C](CC(C)OO)OO(123) <=> C=O(191) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[O](219) + C[C](CC(C)OO)OO(123) <=> C=O(191) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]O(218) + CC([CH]C(C)OO)OO(96) <=> C=O(191) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[O](219) + CC([CH]C(C)OO)OO(96) <=> C=O(191) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]C(CC(C)OO)OO(97) <=> C=O(191) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[O](219) + [CH2]C(CC(C)OO)OO(97) <=> C=O(191) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC(175) + CC(CC(C)OO)O[O](91) <=> C[CH2](6) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: C[CH2](6) + CC(CC(C)OO)OO(98) <=> CC(175) + C[C](CC(C)OO)OO(123) origin: H_Abstraction
rxn: C[CH2](6) + CC(CC(C)OO)OO(98) <=> CC(175) + CC([CH]C(C)OO)OO(96) origin: H_Abstraction
rxn: CC(175) + [CH2]C(CC(C)OO)OO(97) <=> C[CH2](6) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC=O(126) + CCC=O(180) <=> CCC1OOC1C(226) origin: 2+2_cycloaddition
rxn: C=C[O](148) + CC[CH]O(192) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: C=C[O](148) + CCC[O](179) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: C[C]=O(114) + CC[CH]O(192) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: C[C]=O(114) + CCC[O](179) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: C[CH]O(157) + CC=C[O](214) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]CC=O(215) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: C[CH]O(157) + CC[C]=O(216) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: CC[O](158) + CC=C[O](214) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: CC[O](158) + [CH2]CC=O(215) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: CC[O](158) + CC[C]=O(216) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: C=COOCCC(227) <=> CC=O(126) + CCC=O(180) origin: Retroene
rxn: C=COC(O)CC(228) <=> CC=O(126) + CCC=O(180) origin: Retroene
rxn: CC=COOCC(229) <=> CC=O(126) + CCC=O(180) origin: Retroene
rxn: CC=COC(C)O(230) <=> CC=O(126) + CCC=O(180) origin: Retroene
rxn: C=O(191) + CC=O(126) <=> CC1COO1(231) origin: 2+2_cycloaddition
rxn: [CH2]O(218) + C=C[O](148) <=> C=O(191) + CC=O(126) origin: Disproportionation
rxn: C[O](219) + C=C[O](148) <=> C=O(191) + CC=O(126) origin: Disproportionation
rxn: [CH2]O(218) + C[C]=O(114) <=> C=O(191) + CC=O(126) origin: Disproportionation
rxn: C[O](219) + C[C]=O(114) <=> C=O(191) + CC=O(126) origin: Disproportionation
rxn: [CH]=O(147) + C[CH]O(157) <=> C=O(191) + CC=O(126) origin: Disproportionation
rxn: [CH]=O(147) + CC[O](158) <=> C=O(191) + CC=O(126) origin: Disproportionation
rxn: C=COOC(232) <=> C=O(191) + CC=O(126) origin: Retroene
rxn: C=COCO(233) <=> C=O(191) + CC=O(126) origin: Retroene
rxn: CC=O(126) + C[CH2](6) <=> C=C[O](148) + CC(175) origin: H_Abstraction
rxn: C[C]=O(114) + CC(175) <=> CC=O(126) + C[CH2](6) origin: H_Abstraction
rxn: CC=O(126) + C[CH2](6) <=> C[CH]OCC(234) origin: R_Addition_MultipleBond
rxn: CC=O(126) + C[CH2](6) <=> CCC(C)[O](125) origin: R_Addition_MultipleBond
rxn: [CH2]C=C(67) + CC[CH]O(192) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: [CH2]C=C(67) + CCC[O](179) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: C=[C]C(171) + CC[CH]O(192) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: C=[C]C(171) + CCC[O](179) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: [CH]=CC(172) + CC[CH]O(192) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: [CH]=CC(172) + CCC[O](179) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: CC=C[O](214) + [CH2]CC(5) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: [CH2]CC=O(215) + [CH2]CC(5) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: CC[C]=O(216) + [CH2]CC(5) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: CC=C[O](214) + C[CH]C(144) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: [CH2]CC=O(215) + C[CH]C(144) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: CC[C]=O(216) + C[CH]C(144) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: C=O(191) + C=CC(18) <=> CC1CCO1(235) origin: 2+2_cycloaddition
rxn: C=O(191) + C=CC(18) <=> CC1COC1(236) origin: 2+2_cycloaddition
rxn: [CH2]O(218) + [CH2]C=C(67) <=> C=O(191) + C=CC(18) origin: Disproportionation
rxn: C[O](219) + [CH2]C=C(67) <=> C=O(191) + C=CC(18) origin: Disproportionation
rxn: [CH2]O(218) + C=[C]C(171) <=> C=O(191) + C=CC(18) origin: Disproportionation
rxn: C[O](219) + C=[C]C(171) <=> C=O(191) + C=CC(18) origin: Disproportionation
rxn: [CH2]O(218) + [CH]=CC(172) <=> C=O(191) + C=CC(18) origin: Disproportionation
rxn: C[O](219) + [CH]=CC(172) <=> C=O(191) + C=CC(18) origin: Disproportionation
rxn: [CH]=O(147) + [CH2]CC(5) <=> C=O(191) + C=CC(18) origin: Disproportionation
rxn: [CH]=O(147) + C[CH]C(144) <=> C=O(191) + C=CC(18) origin: Disproportionation
rxn: C=CCOC(237) <=> C=O(191) + C=CC(18) origin: Retroene
rxn: C=CCCO(196) <=> C=O(191) + C=CC(18) origin: Retroene
rxn: CC(175) + [CH2]C=C(67) <=> C[CH2](6) + C=CC(18) origin: H_Abstraction
rxn: C[CH2](6) + C=CC(18) <=> CC(175) + C=[C]C(171) origin: H_Abstraction
rxn: C[CH2](6) + C=CC(18) <=> CC(175) + [CH]=CC(172) origin: H_Abstraction
rxn: C[CH2](6) + C=CC(18) <=> [CH2]C(C)CC(15) origin: R_Addition_MultipleBond
rxn: C[CH]C(144) + CC[CH]O(192) <=> CCC=O(180) + CCC(156) origin: Disproportionation
rxn: C[CH]C(144) + CCC[O](179) <=> CCC=O(180) + CCC(156) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]O(192) <=> CCC=O(180) + CCC(156) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]C(144) <=> C=O(191) + CCC(156) origin: Disproportionation
rxn: C[O](219) + C[CH]C(144) <=> C=O(191) + CCC(156) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CC(5) <=> C=O(191) + CCC(156) origin: Disproportionation
rxn: C[O](219) + [CH2]CC(5) <=> C=O(191) + CCC(156) origin: Disproportionation
rxn: CC(175) + C[CH]C(144) <=> C[CH2](6) + CCC(156) origin: H_Abstraction
rxn: C[CH2](6) + CCC(156) <=> CC(175) + [CH2]CC(5) origin: H_Abstraction
rxn: CC=C[O](214) + CCCOO(159) <=> CCC=O(180) + CCCO[O](154) origin: H_Abstraction
rxn: [CH2]CC=O(215) + CCCOO(159) <=> CCC=O(180) + CCCO[O](154) origin: H_Abstraction
rxn: CC[C]=O(216) + CCCOO(159) <=> CCC=O(180) + CCCO[O](154) origin: H_Abstraction
rxn: C[CH2](6) + CCCO[O](154) <=> C=C(50) + CCCOO(159) origin: Disproportionation
rxn: C[CH2](6) + CCCO[O](154) <=> CCCOOCC(238) origin: R_Recombination
rxn: CC[CH]O(192) + CCCO[O](154) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
rxn: CC[CH]O(192) + C[CH]COO(176) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
rxn: CCC[O](179) + C[CH]COO(176) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
rxn: CC[CH]O(192) + CC[CH]OO(58) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
rxn: CCC[O](179) + CC[CH]OO(58) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]CCOO(81) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
rxn: CCC[O](179) + [CH2]CCOO(81) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
rxn: [CH2]O(218) + CCCO[O](154) <=> C=O(191) + CCCOO(159) origin: Disproportionation
rxn: C[O](219) + CCCO[O](154) <=> C=O(191) + CCCOO(159) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]COO(176) <=> C=O(191) + CCCOO(159) origin: Disproportionation
rxn: C[O](219) + C[CH]COO(176) <=> C=O(191) + CCCOO(159) origin: Disproportionation
rxn: [CH2]O(218) + CC[CH]OO(58) <=> C=O(191) + CCCOO(159) origin: Disproportionation
rxn: C[O](219) + CC[CH]OO(58) <=> C=O(191) + CCCOO(159) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CCOO(81) <=> C=O(191) + CCCOO(159) origin: Disproportionation
rxn: C[O](219) + [CH2]CCOO(81) <=> C=O(191) + CCCOO(159) origin: Disproportionation
rxn: CC(175) + CCCO[O](154) <=> C[CH2](6) + CCCOO(159) origin: H_Abstraction
rxn: C[CH2](6) + CCCOO(159) <=> CC(175) + C[CH]COO(176) origin: H_Abstraction
rxn: C[CH2](6) + CCCOO(159) <=> CC(175) + CC[CH]OO(58) origin: H_Abstraction
rxn: CC(175) + [CH2]CCOO(81) <=> C[CH2](6) + CCCOO(159) origin: H_Abstraction
rxn: CC=C[O](214) + CC[CH]O(192) <=> CCC=O(180) + CCC=O(180) origin: Disproportionation
rxn: CC=C[O](214) + CCC[O](179) <=> CCC=O(180) + CCC=O(180) origin: Disproportionation
rxn: [CH2]CC=O(215) + CC[CH]O(192) <=> CCC=O(180) + CCC=O(180) origin: Disproportionation
rxn: [CH2]CC=O(215) + CCC[O](179) <=> CCC=O(180) + CCC=O(180) origin: Disproportionation
rxn: CC[C]=O(216) + CC[CH]O(192) <=> CCC=O(180) + CCC=O(180) origin: Disproportionation
rxn: CC[C]=O(216) + CCC[O](179) <=> CCC=O(180) + CCC=O(180) origin: Disproportionation
rxn: C=O(191) + CCC=O(180) <=> CCC1COO1(239) origin: 2+2_cycloaddition
rxn: [CH2]O(218) + CC=C[O](214) <=> C=O(191) + CCC=O(180) origin: Disproportionation
rxn: C[O](219) + CC=C[O](214) <=> C=O(191) + CCC=O(180) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CC=O(215) <=> C=O(191) + CCC=O(180) origin: Disproportionation
rxn: C[O](219) + [CH2]CC=O(215) <=> C=O(191) + CCC=O(180) origin: Disproportionation
rxn: [CH2]O(218) + CC[C]=O(216) <=> C=O(191) + CCC=O(180) origin: Disproportionation
rxn: C[O](219) + CC[C]=O(216) <=> C=O(191) + CCC=O(180) origin: Disproportionation
rxn: [CH]=O(147) + CC[CH]O(192) <=> C=O(191) + CCC=O(180) origin: Disproportionation
rxn: [CH]=O(147) + CCC[O](179) <=> C=O(191) + CCC=O(180) origin: Disproportionation
rxn: CC=COOC(240) <=> C=O(191) + CCC=O(180) origin: Retroene
rxn: CC=COCO(241) <=> C=O(191) + CCC=O(180) origin: Retroene
rxn: C[CH2](6) + CCC=O(180) <=> CC(175) + CC=C[O](214) origin: H_Abstraction
rxn: CC(175) + [CH2]CC=O(215) <=> C[CH2](6) + CCC=O(180) origin: H_Abstraction
rxn: CC(175) + CC[C]=O(216) <=> C[CH2](6) + CCC=O(180) origin: H_Abstraction
rxn: C[CH2](6) + CCC=O(180) <=> CC[CH]OCC(242) origin: R_Addition_MultipleBond
rxn: C[CH2](6) + CCC=O(180) <=> CCC([O])CC(44) origin: R_Addition_MultipleBond
rxn: C=O(191) + C=O(191) <=> C1COO1(243) origin: 2+2_cycloaddition
rxn: [CH]=O(147) + [CH2]O(218) <=> C=O(191) + C=O(191) origin: Disproportionation
rxn: [CH]=O(147) + C[O](219) <=> C=O(191) + C=O(191) origin: Disproportionation
rxn: [CH]=O(147) + CC(175) <=> C=O(191) + C[CH2](6) origin: H_Abstraction
rxn: C=O(191) + C[CH2](6) <=> [CH2]OCC(244) origin: R_Addition_MultipleBond
rxn: C[CH2](6) + C[CH2](6) <=> C=C(50) + CC(175) origin: Disproportionation
rxn: C[CH2](6) + C[CH2](6) <=> CCCC(4) origin: R_Recombination
rxn: CCCO[O](154) + CCCC(C)OO[O](48) <=> oxygen(1) + CCC=O(180) + CCCC(C)OO(24) origin: Peroxyl_Termination
rxn: CO[O](245) + CCCC(C)OO[O](48) <=> oxygen(1) + C=O(191) + CCCC(C)OO(24) origin: Peroxyl_Termination
rxn: CCCO[O](154) + CCC(CC)OO[O](49) <=> oxygen(1) + CCC=O(180) + CCC(CC)OO(27) origin: Peroxyl_Termination
rxn: CO[O](245) + CCC(CC)OO[O](49) <=> oxygen(1) + C=O(191) + CCC(CC)OO(27) origin: Peroxyl_Termination
rxn: [O]OO(138) + CCCO[O](154) <=> oxygen(1) + OO(23) + CCC=O(180) origin: Peroxyl_Termination
rxn: [O]OO(138) + CO[O](245) <=> oxygen(1) + OO(23) + C=O(191) origin: Peroxyl_Termination
rxn: CCCO[O](154) + CCCCCOO[O](139) <=> oxygen(1) + CCC=O(180) + CCCCCOO(78) origin: Peroxyl_Termination
rxn: CO[O](245) + CCCCCOO[O](139) <=> oxygen(1) + C=O(191) + CCCCCOO(78) origin: Peroxyl_Termination
rxn: [O]O(13) + CO[O](245) <=> oxygen(1) + O(42) + C=O(191) origin: Peroxyl_Termination
rxn: CCCO[O](154) + CC(=O)CC(C)OO[O](140) <=> oxygen(1) + CCC=O(180) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: CO[O](245) + CC(=O)CC(C)OO[O](140) <=> oxygen(1) + C=O(191) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: CCCO[O](154) + CCCOO[O](189) <=> oxygen(1) + CCC=O(180) + CCCOO(159) origin: Peroxyl_Termination
rxn: CO[O](245) + CCCOO[O](189) <=> oxygen(1) + C=O(191) + CCCOO(159) origin: Peroxyl_Termination

Details

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:42
Current: Execution time (DD:HH:MM:SS): 00:00:00:31
Reference: Memory used: 2656.81 MB
Current: Memory used: 2049.23 MB

fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

fragment Passed Edge Comparison ✅

Original model has 33 species.
Test model has 33 species. ✅
Original model has 47 reactions.
Test model has 47 reactions. ✅

Details

Observables Test Case: fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:08
Current: Execution time (DD:HH:MM:SS): 00:00:01:44
Reference: Memory used: 3624.92 MB
Current: Memory used: 2466.56 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 24 reactions.
Test model has 24 reactions. ✅

Details

Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:45
Current: Execution time (DD:HH:MM:SS): 00:00:00:31
Reference: Memory used: 2840.60 MB
Current: Memory used: 2207.70 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

Details

Observables Test Case: minimal_surface Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

minimal_surface Passed Observable Testing ✅

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Regression Testing Results

⚠️ One or more regression tests failed.
Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:07
Current: Execution time (DD:HH:MM:SS): 00:00:00:50
Reference: Memory used: 2756.31 MB
Current: Memory used: 2146.45 MB

aromatics Passed Core Comparison ✅

Original model has 15 species.
Test model has 15 species. ✅
Original model has 11 reactions.
Test model has 11 reactions. ✅

aromatics Failed Edge Comparison ❌

Original model has 106 species.
Test model has 106 species. ✅
Original model has 358 reactions.
Test model has 358 reactions. ✅

Non-identical thermo! ❌
original: C=CC1C=CC2=CC1C=C2
tested: C=CC1C=CC2=CC1C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
83.22	82.78	35.48	45.14	53.78	61.40	73.58	82.20	95.08
83.22	84.16	35.48	45.14	53.78	61.40	73.58	82.20	95.08

Identical thermo comments:
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds- CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Cyclopentane) + ring(1,3-Cyclohexadiene) + ring(Cyclopentadiene)

Details

Observables Test Case: Aromatics Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:21
Current: Execution time (DD:HH:MM:SS): 00:00:01:54
Reference: Memory used: 2862.43 MB
Current: Memory used: 2185.92 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 241 reactions.
Test model has 241 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1590 reactions.
Test model has 1590 reactions. ✅
The original model has 2 reactions that the tested model does not have. ❌
rxn: C[CH]CC(C)OO(31) <=> [OH](22) + CCCC(C)=O(28) origin: intra_H_migration
rxn: C[CH]CCCOO(63) <=> [OH](22) + CCCCC=O(60) origin: intra_H_migration
The tested model has 2 reactions that the original model does not have. ❌
rxn: C[CH]CC(C)OO(33) <=> CCC[C](C)OO(81) origin: intra_H_migration
rxn: CCCC[CH]OO(96) <=> C[CH]CCCOO(60) origin: intra_H_migration

Non-identical kinetics! ❌
original:
rxn: CCC(CC)O[O](37) + CCCCCO[O](36) <=> oxygen(1) + CCC([O])CC(67) + CCCCC[O](69) origin: Peroxyl_Disproportionation
tested:
rxn: CCC(CC)O[O](35) + CCCCCO[O](36) <=> oxygen(1) + CCC([O])CC(69) + CCCCC[O](67) origin: Peroxyl_Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	3.54	4.28	4.73	5.02	5.39	5.62	5.91	6.06
k(T):	7.83	7.49	7.23	7.02	6.68	6.42	5.95	5.61

kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(4.064,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R""")
kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing""")
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing

Details

Observables Test Case: liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:27
Current: Execution time (DD:HH:MM:SS): 00:00:01:01
Reference: Memory used: 2860.71 MB
Current: Memory used: 2234.00 MB

nitrogen Failed Core Comparison ❌

Original model has 41 species.
Test model has 41 species. ✅
Original model has 360 reactions.
Test model has 359 reactions. ❌
The original model has 1 reactions that the tested model does not have. ❌
rxn: HNO(48) + HCO(13) <=> NO(38) + CH2O(18) origin: H_Abstraction

nitrogen Failed Edge Comparison ❌

Original model has 133 species.
Test model has 133 species. ✅
Original model has 983 reactions.
Test model has 981 reactions. ❌
The original model has 2 reactions that the tested model does not have. ❌
rxn: HNO(48) + HCO(13) <=> NO(38) + CH2O(18) origin: H_Abstraction
rxn: HON(T)(83) + HCO(13) <=> NO(38) + CH2O(18) origin: Disproportionation

Details

Observables Test Case: NC Comparison

✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions!

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:30
Current: Execution time (DD:HH:MM:SS): 00:00:01:37
Reference: Memory used: 2736.71 MB
Current: Memory used: 2169.32 MB

oxidation Passed Core Comparison ✅

Original model has 59 species.
Test model has 59 species. ✅
Original model has 694 reactions.
Test model has 694 reactions. ✅

oxidation Passed Edge Comparison ✅

Original model has 230 species.
Test model has 230 species. ✅
Original model has 1526 reactions.
Test model has 1526 reactions. ✅

Details

Observables Test Case: Oxidation Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

oxidation Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:56
Current: Execution time (DD:HH:MM:SS): 00:00:00:39
Reference: Memory used: 2840.98 MB
Current: Memory used: 2209.64 MB

sulfur Passed Core Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 74 reactions.
Test model has 74 reactions. ✅

sulfur Failed Edge Comparison ❌

Original model has 89 species.
Test model has 89 species. ✅
Original model has 227 reactions.
Test model has 227 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary
The tested model has 1 reactions that the original model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

Details

Observables Test Case: SO2 Comparison

The following observables did not match:

❌ Observable species O=S=O varied by more than 0.100 on average between old model SO2(15) and new model SO2(15) in condition 1.

⚠️ The following reaction conditions had some discrepancies:
Condition 1:
Reactor Type: IdealGasReactor
Reaction Time: 0.01 s
T0: 900 K
P0: 30 bar
Initial Mole Fractions: {'S': 0.000756, '[O][O]': 0.00129, 'N#N': 0.997954}

sulfur Failed Observable Testing ❌

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:39
Current: Execution time (DD:HH:MM:SS): 00:00:00:25
Reference: Memory used: 2926.44 MB
Current: Memory used: 2322.79 MB

superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 21 reactions.
Test model has 21 reactions. ✅

superminimal Failed Edge Comparison ❌

Original model has 18 species.
Test model has 18 species. ✅
Original model has 28 reactions.
Test model has 28 reactions. ✅

Non-identical thermo! ❌
original: [O]OOO
tested: [O]OOO

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
20.55	73.45	16.83	18.19	18.99	19.52	20.44	21.47	23.15
20.55	74.76	16.83	18.19	18.99	19.52	20.44	21.47	23.15

Identical thermo comments:
thermo: QM MopacMolPM3 calculation attempt 1 + radical(ROOJ)

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:25
Current: Execution time (DD:HH:MM:SS): 00:00:01:19
Reference: Memory used: 3471.72 MB
Current: Memory used: 2305.63 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

Details

Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:06:14
Current: Execution time (DD:HH:MM:SS): 00:00:09:58
Reference: Memory used: 3467.10 MB
Current: Memory used: 3086.52 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 37 species.
Test model has 35 species. ❌
Original model has 202 reactions.
Test model has 146 reactions. ❌
The original model has 11 species that the tested model does not have. ❌
spc: C=CC(18)
spc: CC(=O)CC(C)OO(95)
spc: CC(CC(C)OO)OO(98)
spc: [CH2]CCC(C)O(132)
spc: C=CCC(C)O(152)
spc: CCCOO
spc: CCC(156)
spc: CCCOO(159)
spc: CCCO
spc: CCC=O(180)
spc: C=O(191)
The tested model has 9 species that the original model does not have. ❌
spc: CC=CCC(16)
spc: [CH2]CC(CC)OO(38)
spc: CCC([O])CC(44)
spc: CC[CH]CCOO(64)
spc: C[CH]CCCOO(65)
spc: [CH2]CCCCOO(66)
spc: CCCCCO
spc: CC1CC(C)O1(87)
spc: CC=CC(C)OO(88)
The original model has 112 reactions that the tested model does not have. ❌
rxn: CCCCCO[O](61) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction
rxn: oxygen(1) + O(42) <=> [OH](25) + [O]O(13) origin: H_Abstraction
rxn: [OH](25) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: [OH](25) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](25) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: CC(CC(C)OO)O[O](91) <=> [OH](25) + CC(=O)CC(C)OO(95) origin: intra_H_migration
rxn: CC(CC(C)OO)O[O](91) <=> [OH](25) + CC(=O)CC(C)OO(95) origin: intra_H_migration
rxn: [O]O(13) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + O(42) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: CC[CH]CC(7) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CC(C)OO)O[O](91) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [O]O(13) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCC(C)O[O](20) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCC(CC)OO(27) origin: H_Abstraction
rxn: OO(23) + CC(CC(C)OO)O[O](91) <=> [O]O(13) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCCCO[O](61) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CC(CC(C)OO)OO(98) <=> O(42) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [O]O(13) + C[CH]CC(C)OO(34) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + CC(CC(C)OO)O[O](91) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CCCC(C)OO(24) + CC(CC(C)OO)OO(98) <=> O(42) + CCCC(C)[O](41) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CC(CC(C)OO)OO(98) <=> [OH](25) + O(42) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)[O](41) <=> [CH2]CCC(C)O(132) origin: intra_H_migration
rxn: oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(18) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + [CH2]CC(5) <=> OO(23) + C=CC(18) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]CC(7) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: [CH2]CC(5) + CCCC(C)O[O](20) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + CCC(CC)O[O](22) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: [OH](25) + [CH2]CC(5) <=> O(42) + C=CC(18) origin: Disproportionation
rxn: [CH2]CC(5) + CCCCCO[O](61) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CC(C)OO(34) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + CC(CC(C)OO)O[O](91) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + pentane(2) <=> CCC(156) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]CC(5) + pentane(2) <=> CCC(156) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC(156) + [CH2]CCCC(12) <=> [CH2]CC(5) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(156) + C=CCCC(17) origin: Disproportionation
rxn: [O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(156) origin: H_Abstraction
rxn: [CH2]CC(5) + [CH2]CCCC(12) <=> CCC(156) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CC(5) + CCCC(C)OO(24) <=> CCC(156) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCC(C)OO(24) <=> CCC(156) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC(CC)OO(27) <=> CCC(156) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: OO(23) + [CH2]CC(5) <=> [O]O(13) + CCC(156) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(78) <=> CCC(156) + CCCCCO[O](61) origin: H_Abstraction
rxn: [OH](25) + CCC(156) <=> O(42) + [CH2]CC(5) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CC(C)OO)OO(98) <=> CCC(156) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH2]CC(5) + [CH2]CC(5) <=> C=CC(18) + CCC(156) origin: Disproportionation
rxn: CCCO[O](154) <=> oxygen(1) + [CH2]CC(5) origin: R_Recombination
rxn: CCCO[O](154) <=> [O]O(13) + C=CC(18) origin: HO2_Elimination_from_PeroxyRadical
rxn: [O]O(13) + CCCO[O](154) <=> oxygen(1) + [OH](25) + CCC[O](179) origin: Peroxyl_Disproportionation
rxn: CCCO[O](154) + CCCC(C)O[O](20) <=> oxygen(1) + CCC[O](179) + CCCC(C)[O](41) origin: Peroxyl_Disproportionation
rxn: CCCO[O](154) + CCCO[O](154) <=> oxygen(1) + CCC[O](179) + CCC[O](179) origin: Peroxyl_Disproportionation
rxn: [O]O(13) + [CH2]CC(5) <=> CCCOO(159) origin: R_Recombination
rxn: CCCOO(159) + CC[CH]CC(7) <=> CCCO[O](154) + pentane(2) origin: H_Abstraction
rxn: CCCOO(159) + C[CH]CCC(11) <=> CCCO[O](154) + pentane(2) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCCC(12) <=> CCCO[O](154) + pentane(2) origin: H_Abstraction
rxn: CCCO[O](154) + C[CH]CCC(11) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: [O]O(13) + CCCO[O](154) <=> oxygen(1) + CCCOO(159) origin: H_Abstraction
rxn: CCCO[O](154) + [CH2]CCCC(12) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: CCCOO(159) + CCCC(C)O[O](20) <=> CCCO[O](154) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(159) + C[CH]CC(C)OO(34) <=> CCCO[O](154) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(159) + CCC(CC)O[O](22) <=> CCCO[O](154) + CCC(CC)OO(27) origin: H_Abstraction
rxn: OO(23) + CCCO[O](154) <=> [O]O(13) + CCCOO(159) origin: H_Abstraction
rxn: CCCOO(159) + CCCCCO[O](61) <=> CCCO[O](154) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CCCOO(159) <=> O(42) + CCCO[O](154) origin: H_Abstraction
rxn: CCCO[O](154) + CC(CC(C)OO)OO(98) <=> CCCOO(159) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCO[O](154) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: [CH2]CC(5) + CCCOO(159) <=> CCCO[O](154) + CCC(156) origin: H_Abstraction
rxn: oxygen(1) + [CH2]CCC(C)O(132) <=> [O]O(13) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + [CH2]CCC(C)O(132) <=> OO(23) + C=CCC(C)O(152) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCCC(C)O[O](20) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCC(CC)O[O](22) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCCCCO[O](61) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + C[CH]CC(C)OO(34) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCC(C)O(132) <=> CCC(156) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=CCC(C)O(152) <=> CC=O(126) + C=CC(18) origin: Retroene
rxn: CCCO[O](154) + [CH2]CCC(C)O(132) <=> CCCOO(159) + C=CCC(C)O(152) origin: Disproportionation
rxn: [OH](25) + CCC[O](179) <=> CCCOO(159) origin: R_Recombination
rxn: CCCOO(159) + CCCC(C)OO(24) <=> O(42) + CCC[O](179) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCCC(C)OO(24) <=> O(42) + CCCO[O](154) + CCCC(C)[O](41) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCC(CC)OO(27) <=> O(42) + CCC[O](179) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCOO(159) <=> [O]O(13) + O(42) + CCC[O](179) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCOO(159) <=> [OH](25) + O(42) + CCCO[O](154) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCCCCOO(78) <=> O(42) + CCC[O](179) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](25) + [CH2]CCC(C)O(132) <=> O(42) + C=CCC(C)O(152) origin: Disproportionation
rxn: CCCOO(159) + CC(CC(C)OO)OO(98) <=> O(42) + CCC[O](179) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCCOO(159) <=> O(42) + CCC[O](179) + CCCO[O](154) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + CCCO[O](154) <=> oxygen(1) + O(42) + CCC=O(180) origin: Peroxyl_Termination
rxn: oxygen(1) + CCC[O](179) <=> [O]O(13) + CCC=O(180) origin: Disproportionation
rxn: CCC[O](179) + C[CH]CCC(11) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + CCC[O](179) <=> OO(23) + CCC=O(180) origin: Disproportionation
rxn: CCC[O](179) + CC[CH]CC(7) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: CCC[O](179) + CCCC(C)O[O](20) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](179) + CCC(CC)O[O](22) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC[O](179) + CCCCCO[O](61) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[O](179) + CC(CC(C)OO)O[O](91) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]CCC(11) <=> C[CH2](6) + C=CC(18) origin: R_Addition_MultipleBond
rxn: C=O(191) + C[CH2](6) <=> CCC[O](179) origin: R_Addition_MultipleBond
rxn: CCC[O](179) + [CH2]CCCC(12) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: CCC[O](179) + C[CH]CC(C)OO(34) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: [OH](25) + CCC[O](179) <=> O(42) + CCC=O(180) origin: Disproportionation
rxn: [CH2]CC(5) + CCC[O](179) <=> CCC=O(180) + CCC(156) origin: Disproportionation
rxn: CCC[O](179) + CCCO[O](154) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
The tested model has 56 reactions that the original model does not have. ❌
rxn: oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16) origin: Disproportionation
rxn: oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16) origin: Disproportionation
rxn: [O]O(13) + CC[CH]CC(7) <=> OO(23) + CC=CCC(16) origin: Disproportionation
rxn: [O]O(13) + C[CH]CCC(11) <=> OO(23) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CCCC(C)O[O](22) <=> [O]O(13) + CC=CCC(16) origin: HO2_Elimination_from_PeroxyRadical
rxn: CCC(CC)O[O](21) <=> [O]O(13) + CC=CCC(16) origin: HO2_Elimination_from_PeroxyRadical
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> [O]O(13) + CC=CC(C)OO(88) origin: Disproportionation
rxn: CCC(CC)O[O](21) <=> [CH2]CC(CC)OO(38) origin: intra_H_migration
rxn: [O]O(13) + [CH2]CC(CC)OO(38) <=> oxygen(1) + CCC(CC)OO(26) origin: H_Abstraction
rxn: OO(23) + [CH2]CC(CC)OO(38) <=> [O]O(13) + CCC(CC)OO(26) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(26) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(26) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCC(CC)OO(26) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCC(CC)OO(26) <=> CCC(CC)O[O](21) + CCC(CC)OO(26) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + pentane(2) <=> [CH2]CCCC(12) + CCC(CC)OO(26) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]CC(CC)OO(38) <=> C=CCCC(18) + CCC(CC)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CC(CC)OO(38) <=> C=CCCC(18) + CCC(CC)OO(26) origin: Disproportionation
rxn: [OH](24) + CCC(CC)OO(26) <=> O(42) + [CH2]CC(CC)OO(38) origin: H_Abstraction
rxn: CCCCCO[O](61) <=> C[CH]CCCOO(65) origin: intra_H_migration
rxn: [O]O(13) + C[CH]CCCOO(65) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + C[CH]CCCOO(65) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]CCCOO(65) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCCOO(65) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + C[CH]CCCOO(65) origin: H_Abstraction
rxn: [OH](24) + CCCCC[O](79) <=> CCCCCOO(78) origin: R_Recombination
rxn: CCC(CC)OO(26) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCC(CC)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(27) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + CCC(CC)O[O](21) <=> oxygen(1) + [OH](24) + CCC([O])CC(44) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](21) + CCCC(C)O[O](22) <=> oxygen(1) + CCC([O])CC(44) + CCCC(C)[O](41) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](21) + CCC(CC)O[O](21) <=> oxygen(1) + CCC([O])CC(44) + CCC([O])CC(44) origin: Peroxyl_Disproportionation
rxn: [OH](24) + CCC([O])CC(44) <=> CCC(CC)OO(26) origin: R_Recombination
rxn: CCC(CC)OO(26) + CCC(CC)OO(26) <=> O(42) + CCC([O])CC(44) + CCC(CC)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(26) + CCCC(C)OO(27) <=> O(42) + CCC([O])CC(44) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(26) + CCCCCOO(78) <=> O(42) + CCC([O])CC(44) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OO(26) <=> [O]O(13) + O(42) + CCC([O])CC(44) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCO[O](61) <=> [CH2]CCCCOO(66) origin: intra_H_migration
rxn: [O]O(13) + [CH2]CCCCOO(66) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + [CH2]CCCCOO(66) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]CCCCOO(66) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCCOO(66) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + [CH2]CCCCOO(66) origin: H_Abstraction
rxn: CC[CH]CCOO(64) <=> CCCCCO[O](61) origin: intra_H_migration
rxn: [O]O(13) + CC[CH]CCOO(64) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + CC[CH]CCOO(64) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC[CH]CCOO(64) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]CCOO(64) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + CC[CH]CCOO(64) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) <=> [OH](24) + CC1CC(C)O1(87) origin: Cyclic_Ether_Formation

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 248 species.
Test model has 99 species. ❌
Original model has 2057 reactions.
Test model has 377 reactions. ❌
The original model has 149 species that the tested model does not have. ❌
spc: [O]OOO(21)
spc: CCCC(C)OOOO
spc: CCC(CC)OOOO
spc: CCCCCOOOO
spc: CC(CCOO)OO
spc: CC(CCO[O])OO(93)
spc: CC1CC(C)OOO1(94)
spc: CC(=O)CC(C)OO(95)
spc: CC([CH]C(C)OO)OO(96)
spc: [CH2]C(CC(C)OO)OO(97)
spc: CC(CC(C)OO)OO(98)
spc: CC([O])CC(C)OO(99)
spc: CCCCCO(100)
spc: CC(O)CC(C)OO(101)
spc: [C-]#O+
spc: CC(=O)CCOO(103)
spc: C=C(C)OC(C)OO(104)
spc: CC(O)=CC(C)OO(105)
spc: C=C(O)CC(C)OO(106)
spc: CC1CC(C)(O)OO1(107)
spc: CC(=O)CC(C)O
spc: C[CH]CC(C)=O(109)
spc: CC(=O)CC(C)OO
spc: C=C(C)O
spc: CC(=O)C[CH]OO(112)
spc: CCOO(113)
spc: C[C]=O(114)
spc: CC([O])=CC(C)OO(115)
spc: [CH2]C(CC(C)=O)OO(116)
spc: CC(C[C]=O)OO(117)
spc: C=C([O])CC(C)OO(118)
spc: C=C(C)O(119)
spc: C=COO(120)
spc: CC(CCOO)OO(121)
spc: CC(C[CH]OO)OO(122)
spc: CCOO(123)
spc: CCCC(C)OO(133)
spc: CCCCCOOOO(134)
spc: CCCC(C)OOO(135)
spc: CCC[CH]CO(136)
spc: CC(CC(C)([O])O)OO(137)
spc: [O]OO(138)
spc: CCCCCOOO
spc: CC(=O)CC(C)OOO
spc: OOO(141)
spc: CCC(CC)OOO(142)
spc: CCCCCOOO(143)
spc: C[CH]C(144)
spc: C(145)
spc: C=CO(146)
spc: [CH]=O(147)
spc: C=CO
spc: [CH2]CCCO(149)
spc: [CH2]CC=CC(150)
spc: [CH2]CO(151)
spc: C=CCC(C)O(152)
spc: [CH2]C(C)O(153)
spc: CCCOO
spc: CC(O)CCCOO
spc: CCC(156)
spc: C[CH]O(157)
spc: CCO
spc: CCCOO(159)
spc: CC(O)OO
spc: C[CH]OOO(161)
spc: CC([O])OO(162)
spc: CC(O)CCCOO(163)
spc: CCCO(164)
spc: CC([O])O(165)
spc: C[CH]OCCC(166)
spc: CC1OOC1C(167)
spc: C=COOCC(168)
spc: C=COC(C)O(169)
spc: CCOO
spc: C=[C]C(171)
spc: [CH]=CC(172)
spc: C[C]C(173)
spc: [CH]CC(174)
spc: CC(175)
spc: C[CH]COO(176)
spc: CCCOOOO
spc: CC(C)OO
spc: CCCO
spc: CCC=O(180)
spc: CCCOOOO(181)
spc: CC(C)O(182)
spc: CC1COC1C(183)
spc: C=COC(C)C(184)
spc: C=COCCC(185)
spc: C=CCOCC(186)
spc: C[CH]OOOCCC(187)
spc: CCCOOC(C)O
spc: CCCOOO
spc: CCCOOO(190)
spc: C=O(191)
spc: CC[CH]O(192)
spc: C[CH]CO(193)
spc: [CH2]CCO(194)
spc: CCOO(195)
spc: C=CCCO(196)
spc: C=CC=CC(197)
spc: C=CCC=C(198)
spc: C=CCC(C)O
spc: C=CC[CH]O(200)
spc: C=CCCO(201)
spc: C=C[CH]C(C)O(202)
spc: [CH2]C(O)CC=C(203)
spc: C=[C]CC(C)O(204)
spc: [CH]=CCC(C)O(205)
spc: C[C]CC(C)O(206)
spc: [CH]CCC(C)O(207)
spc: CC(O)CCCO(208)
spc: CC(O)CC(C)O(209)
spc: C[CH]OOCCC(210)
spc: CCCOC(C)O
spc: C=COC(212)
spc: CC=CO(213)
spc: CC=CO
spc: [CH2]CC=O(215)
spc: CC[C]=O(216)
spc: [H]H
spc: [CH2]O(218)
spc: CO
spc: CCC(O)OO
spc: CC[CH]OOO(221)
spc: CCC([O])OO(222)
spc: [O]OCO(223)
spc: [CH2]OOO(224)
spc: [O]COO(225)
spc: CCC1OOC1C(226)
spc: C=COOCCC(227)
spc: C=COC(O)CC(228)
spc: CC=COOCC(229)
spc: CC=COC(C)O(230)
spc: CC1COO1(231)
spc: C=COOC(232)
spc: C=COCO(233)
spc: C[CH]OCC(234)
spc: CC1CCO1(235)
spc: CC1COC1(236)
spc: C=CCOC(237)
spc: CCCOOCC(238)
spc: CCC1COO1(239)
spc: CC=COOC(240)
spc: CC=COCO(241)
spc: CC[CH]OCC(242)
spc: C1COO1(243)
spc: [CH2]OCC(244)
spc: COO
The original model has 1680 reactions that the tested model does not have. ❌
rxn: CCCCCO[O](61) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction
rxn: oxygen(1) + O(42) <=> [OH](25) + [O]O(13) origin: H_Abstraction
rxn: [OH](25) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: [OH](25) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](25) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: CC(CC(C)OO)O[O](91) <=> [OH](25) + CC(=O)CC(C)OO(95) origin: intra_H_migration
rxn: CC(CC(C)OO)O[O](91) <=> [OH](25) + CC(=O)CC(C)OO(95) origin: intra_H_migration
rxn: [O]O(13) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + O(42) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: CC[CH]CC(7) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CC(C)OO)O[O](91) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [O]O(13) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCC(C)O[O](20) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCC(CC)OO(27) origin: H_Abstraction
rxn: OO(23) + CC(CC(C)OO)O[O](91) <=> [O]O(13) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCCCO[O](61) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CC(CC(C)OO)OO(98) <=> O(42) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [O]O(13) + C[CH]CC(C)OO(34) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + CC(CC(C)OO)O[O](91) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CCCC(C)OO(24) + CC(CC(C)OO)OO(98) <=> O(42) + CCCC(C)[O](41) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CC(CC(C)OO)OO(98) <=> [OH](25) + O(42) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(18) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + [CH2]CC(5) <=> OO(23) + C=CC(18) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]CC(7) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: [CH2]CC(5) + CCCC(C)O[O](20) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + CCC(CC)O[O](22) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: [OH](25) + [CH2]CC(5) <=> O(42) + C=CC(18) origin: Disproportionation
rxn: [CH2]CC(5) + CCCCCO[O](61) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CC(C)OO(34) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + CC(CC(C)OO)O[O](91) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + pentane(2) <=> CCC(156) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]CC(5) + pentane(2) <=> CCC(156) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC(156) + [CH2]CCCC(12) <=> [CH2]CC(5) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(156) + C=CCCC(17) origin: Disproportionation
rxn: [O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(156) origin: H_Abstraction
rxn: [CH2]CC(5) + [CH2]CCCC(12) <=> CCC(156) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CC(5) + CCCC(C)OO(24) <=> CCC(156) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCC(C)OO(24) <=> CCC(156) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC(CC)OO(27) <=> CCC(156) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: OO(23) + [CH2]CC(5) <=> [O]O(13) + CCC(156) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(78) <=> CCC(156) + CCCCCO[O](61) origin: H_Abstraction
rxn: [OH](25) + CCC(156) <=> O(42) + [CH2]CC(5) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CC(C)OO)OO(98) <=> CCC(156) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH2]CC(5) + [CH2]CC(5) <=> C=CC(18) + CCC(156) origin: Disproportionation
rxn: CCCO[O](154) <=> oxygen(1) + [CH2]CC(5) origin: R_Recombination
rxn: CCCO[O](154) <=> [O]O(13) + C=CC(18) origin: HO2_Elimination_from_PeroxyRadical
rxn: [O]O(13) + CCCO[O](154) <=> oxygen(1) + [OH](25) + CCC[O](179) origin: Peroxyl_Disproportionation
rxn: CCCO[O](154) + CCCC(C)O[O](20) <=> oxygen(1) + CCC[O](179) + CCCC(C)[O](41) origin: Peroxyl_Disproportionation
rxn: CCCO[O](154) + CCCO[O](154) <=> oxygen(1) + CCC[O](179) + CCC[O](179) origin: Peroxyl_Disproportionation
rxn: [O]O(13) + [CH2]CC(5) <=> CCCOO(159) origin: R_Recombination
rxn: CCCOO(159) + CC[CH]CC(7) <=> CCCO[O](154) + pentane(2) origin: H_Abstraction
rxn: CCCOO(159) + C[CH]CCC(11) <=> CCCO[O](154) + pentane(2) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCCC(12) <=> CCCO[O](154) + pentane(2) origin: H_Abstraction
rxn: CCCO[O](154) + C[CH]CCC(11) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: [O]O(13) + CCCO[O](154) <=> oxygen(1) + CCCOO(159) origin: H_Abstraction
rxn: CCCO[O](154) + [CH2]CCCC(12) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: CCCOO(159) + CCCC(C)O[O](20) <=> CCCO[O](154) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(159) + C[CH]CC(C)OO(34) <=> CCCO[O](154) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(159) + CCC(CC)O[O](22) <=> CCCO[O](154) + CCC(CC)OO(27) origin: H_Abstraction
rxn: OO(23) + CCCO[O](154) <=> [O]O(13) + CCCOO(159) origin: H_Abstraction
rxn: CCCOO(159) + CCCCCO[O](61) <=> CCCO[O](154) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CCCOO(159) <=> O(42) + CCCO[O](154) origin: H_Abstraction
rxn: CCCO[O](154) + CC(CC(C)OO)OO(98) <=> CCCOO(159) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCO[O](154) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: [CH2]CC(5) + CCCOO(159) <=> CCCO[O](154) + CCC(156) origin: H_Abstraction
rxn: oxygen(1) + [CH2]CCC(C)O(132) <=> [O]O(13) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + [CH2]CCC(C)O(132) <=> OO(23) + C=CCC(C)O(152) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCCC(C)O[O](20) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCC(CC)O[O](22) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCCCCO[O](61) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + C[CH]CC(C)OO(34) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCC(C)O(132) <=> CCC(156) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=CCC(C)O(152) <=> CC=O(126) + C=CC(18) origin: Retroene
rxn: CCCO[O](154) + [CH2]CCC(C)O(132) <=> CCCOO(159) + C=CCC(C)O(152) origin: Disproportionation
rxn: [OH](25) + CCC[O](179) <=> CCCOO(159) origin: R_Recombination
rxn: CCCOO(159) + CCCC(C)OO(24) <=> O(42) + CCC[O](179) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCCC(C)OO(24) <=> O(42) + CCCO[O](154) + CCCC(C)[O](41) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCC(CC)OO(27) <=> O(42) + CCC[O](179) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCOO(159) <=> [O]O(13) + O(42) + CCC[O](179) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCOO(159) <=> [OH](25) + O(42) + CCCO[O](154) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCCCCOO(78) <=> O(42) + CCC[O](179) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](25) + [CH2]CCC(C)O(132) <=> O(42) + C=CCC(C)O(152) origin: Disproportionation
rxn: CCCOO(159) + CC(CC(C)OO)OO(98) <=> O(42) + CCC[O](179) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCCOO(159) <=> O(42) + CCC[O](179) + CCCO[O](154) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + CCCO[O](154) <=> oxygen(1) + O(42) + CCC=O(180) origin: Peroxyl_Termination
rxn: oxygen(1) + CCC[O](179) <=> [O]O(13) + CCC=O(180) origin: Disproportionation
rxn: CCC[O](179) + C[CH]CCC(11) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + CCC[O](179) <=> OO(23) + CCC=O(180) origin: Disproportionation
rxn: CCC[O](179) + CC[CH]CC(7) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: CCC[O](179) + CCCC(C)O[O](20) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](179) + CCC(CC)O[O](22) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC[O](179) + CCCCCO[O](61) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[O](179) + CC(CC(C)OO)O[O](91) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C=O(191) + C[CH2](6) <=> CCC[O](179) origin: R_Addition_MultipleBond
rxn: CCC[O](179) + [CH2]CCCC(12) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: CCC[O](179) + C[CH]CC(C)OO(34) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: [OH](25) + CCC[O](179) <=> O(42) + CCC=O(180) origin: Disproportionation
rxn: [CH2]CC(5) + CCC[O](179) <=> CCC=O(180) + CCC(156) origin: Disproportionation
rxn: CCC[O](179) + CCCO[O](154) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
rxn: oxygen(1) + [O]O(13) <=> [O]OOO(21) origin: R_Recombination
rxn: oxygen(1) + CCCC(C)O[O](20) <=> CCCC(C)OOO[O](39) origin: R_Recombination
rxn: oxygen(1) + CCC(CC)O[O](22) <=> CCC(CC)OOO[O](40) origin: R_Recombination
rxn: oxygen(1) + CCCCCO[O](61) <=> CCCCCOOO[O](77) origin: R_Recombination
rxn: C=CC[CH]C(69) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(69) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: C=CC[CH]C(69) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)O[O](20) <=> [CH2]C=CCC(71) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C=CC[CH]C(69) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=CCCC(17) + CCC(CC)O[O](22) <=> [CH2]C=CCC(71) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(69) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(64) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCC[CH]COO(63) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[C](C)OO(55) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(35) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CCCC(C)OO(24) <=> CCC[C](C)OO(55) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(35) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[C](CC)OO(59) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CCC(CC)OO(27) <=> CC[C](CC)OO(59) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C=CC[CH]C(69) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=CCCC(17) + CCCCCO[O](61) <=> [CH2]C=CCC(71) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: C=CC[CH]C(69) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CC(C)OO(34) <=> [CH2]C=CCC(71) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2](3) + CC(CCOO)O[O](92) <=> CC(CC(C)OO)O[O](91) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC(CCO[O])OO(93) <=> CC(CC(C)OO)O[O](91) origin: 1,2_Insertion_carbene
rxn: CC(CC(C)OO)O[O](91) <=> [OH](25) + CC1CC(C)OOO1(94) origin: Cyclic_Ether_Formation
rxn: CC(CC(C)OO)O[O](91) <=> [O]O(13) + CC=CC(C)OO(88) origin: HO2_Elimination_from_PeroxyRadical
rxn: CC(CC(C)OO)O[O](91) <=> [O]O(13) + C=CCC(C)OO(89) origin: HO2_Elimination_from_PeroxyRadical
rxn: CC([CH]C(C)OO)OO(96) <=> CC(CC(C)OO)O[O](91) origin: intra_H_migration
rxn: CC(CC(C)OO)O[O](91) <=> [CH2]C(CC(C)OO)OO(97) origin: intra_H_migration
rxn: [CH2]C(CC(C)OO)OO(97) <=> CC(CC(C)OO)O[O](91) origin: intra_H_migration
rxn: [H](8) + [OH](25) <=> O(42) origin: R_Recombination
rxn: C[CH]CCC(11) + CCCC(C)O[O](20) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CC(CC(C)OO)O[O](91) <=> CC=CCC(16) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [O]O(13) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + [OH](25) + CC([O])CC(C)OO(99) origin: Peroxyl_Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](20) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)=O(31) + CCCCCO(100) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](20) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCCC(C)O(46) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](20) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCCC(C)[O](41) + CC([O])CC(C)OO(99) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](20) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCCC(C)=O(31) + CC(O)CC(C)OO(101) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](20) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CCCC(C)O(46) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC(=O)CC(36) + CCCCCO(100) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCC(O)CC(47) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](22) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCC([O])CC(44) + CC([O])CC(C)OO(99) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](22) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCC(=O)CC(36) + CC(O)CC(C)OO(101) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](22) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CCC(O)CC(47) origin: Peroxyl_Termination
rxn: CCC[C](C)OO(55) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(35) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[C](CC)OO(59) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCC(CC)OO(27) origin: H_Abstraction
rxn: CCCCCO[O](61) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCCCC[O](79) + CC([O])CC(C)OO(99) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCCCC=O(62) + CC(O)CC(C)OO(101) origin: Peroxyl_Termination
rxn: CCCCCO[O](61) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CCCCCO(100) origin: Peroxyl_Termination
rxn: C=CC[CH]C(69) + CC(CC(C)OO)OO(98) <=> C=CCCC(17) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C=CCCC(17) + CC(CC(C)OO)O[O](91) <=> [CH2]C=CCC(71) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CC(CC(C)OO)OO(98) <=> C=CCCC(17) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C=[C]CCC(73) + CC(CC(C)OO)OO(98) <=> C=CCCC(17) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CC(CC(C)OO)OO(98) <=> C=CCCC(17) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: O(42) + C=CCCC(17) <=> CCCCCO(100) origin: 1,3_Insertion_ROR
rxn: O(42) + C=CCCC(17) <=> CCCC(C)O(46) origin: 1,3_Insertion_ROR
rxn: CC[CH]CCOO(64) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCCCOO(78) origin: H_Abstraction
rxn: CC(CC(C)OO)O[O](91) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC([O])CC(C)OO(99) + CC([O])CC(C)OO(99) origin: Peroxyl_Disproportionation
rxn: CC(CC(C)OO)O[O](91) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CC(O)CC(C)OO(101) origin: Peroxyl_Termination
rxn: [C-]#[O+](102) + CCC(C)OO(52) <=> CC(=O)CC(C)OO(95) origin: 1,2_Insertion_CO
rxn: [CH2](3) + CC(=O)CCOO(103) <=> CC(=O)CC(C)OO(95) origin: 1,2_Insertion_carbene
rxn: C=C(C)OC(C)OO(104) <=> CC(=O)CC(C)OO(95) origin: 1,3_sigmatropic_rearrangement
rxn: CC(O)=CC(C)OO(105) <=> CC(=O)CC(C)OO(95) origin: Ketoenol
rxn: C=C(O)CC(C)OO(106) <=> CC(=O)CC(C)OO(95) origin: Ketoenol
rxn: CC(=O)CC(C)OO(95) <=> CC1CC(C)(O)OO1(107) origin: Korcek_step1
rxn: [OH](25) + CC(=O)CC(C)[O](108) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [O]O(13) + C[CH]CC(C)=O(109) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [H](8) + CC(=O)CC(C)O[O](110) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: C[CH]OO(53) + C=C(C)[O](111) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [CH3](10) + CC(=O)C[CH]OO(112) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [H](8) + C[C](CC(C)=O)OO(113) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: C[C]=O(114) + [CH2]C(C)OO(56) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [H](8) + CC([O])=CC(C)OO(115) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [H](8) + [CH2]C(CC(C)=O)OO(116) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [CH3](10) + CC(C[C]=O)OO(117) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [H](8) + C=C([O])CC(C)OO(118) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: CC(=O)CC(C)OO(95) <=> C=COO(120) + C=C(C)O(119) origin: Retroene
rxn: [CH2](3) + CC(CCOO)OO(121) <=> CC(CC(C)OO)OO(98) origin: 1,2_Insertion_carbene
rxn: [OH](25) + CC([O])CC(C)OO(99) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: [H](8) + CC(CC(C)OO)O[O](91) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: C[CH]OO(53) + [CH2]C(C)OO(56) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: [CH3](10) + CC(C[CH]OO)OO(122) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: [H](8) + C[C](CC(C)OO)OO(123) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: [H](8) + CC([CH]C(C)OO)OO(96) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: [H](8) + [CH2]C(CC(C)OO)OO(97) <=> CC(CC(C)OO)OO(98) origin: R_Recombination
rxn: [O]O(13) + CC(=O)CC(C)O[O](110) <=> oxygen(1) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: [O]O(13) + C[C](CC(C)=O)OO(113) <=> oxygen(1) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: [O]O(13) + CC([O])=CC(C)OO(115) <=> oxygen(1) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: [O]O(13) + [CH2]C(CC(C)=O)OO(116) <=> oxygen(1) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: [O]O(13) + C=C([O])CC(C)OO(118) <=> oxygen(1) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: [O]O(13) + C[C](CC(C)OO)OO(123) <=> oxygen(1) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [O]O(13) + CC([CH]C(C)OO)OO(96) <=> oxygen(1) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [O]O(13) + [CH2]C(CC(C)OO)OO(97) <=> oxygen(1) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC[CH]CC(7) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC(=O)CC(C)O[O](110) + pentane(2) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C[C](CC(C)=O)OO(113) + pentane(2) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC([O])=CC(C)OO(115) + pentane(2) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + pentane(2) <=> CC(=O)CC(C)OO(95) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C=C([O])CC(C)OO(118) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CC(C)OO)OO(98) <=> C[C](CC(C)OO)OO(123) + pentane(2) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(96) + pentane(2) <=> C[CH]CCC(11) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + pentane(2) <=> C[CH]CCC(11) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> C=CCCC(17) + CCCC(C)O(46) origin: Disproportionation
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](25) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + O(42) + CCCCC=O(62) origin: Peroxyl_Termination
rxn: [O]O(13) + CCCCCO[O](61) <=> CCCCCOOOO(134) origin: R_Recombination
rxn: oxygen(1) + C[C](O)CC(C)OO(133) <=> [O]O(13) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: oxygen(1) + CC([O])CC(C)OO(99) <=> [O]O(13) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: OO(23) + CC(=O)CC(C)O[O](110) <=> [O]O(13) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: OO(23) + C[C](CC(C)=O)OO(113) <=> [O]O(13) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: OO(23) + CC([O])=CC(C)OO(115) <=> [O]O(13) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: OO(23) + [CH2]C(CC(C)=O)OO(116) <=> [O]O(13) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: [O]O(13) + CC(=O)CC(C)OO(95) <=> OO(23) + C=C([O])CC(C)OO(118) origin: H_Abstraction
rxn: OO(23) + C[C](CC(C)OO)OO(123) <=> [O]O(13) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: OO(23) + CC([CH]C(C)OO)OO(96) <=> [O]O(13) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: OO(23) + [CH2]C(CC(C)OO)OO(97) <=> [O]O(13) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](41) <=> OO(23) + CCCC(C)=O(31) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](41) <=> oxygen(1) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](41) <=> CCCC(C)OOO(135) origin: R_Recombination
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]CC(7) + CC(CC(C)OO)O[O](91) <=> CC=CCC(16) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC(=O)CC(C)O[O](110) + pentane(2) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C[C](CC(C)=O)OO(113) + pentane(2) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC([O])=CC(C)OO(115) + pentane(2) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + pentane(2) <=> CC(=O)CC(C)OO(95) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C=C([O])CC(C)OO(118) + pentane(2) origin: H_Abstraction
rxn: CC[CH]CC(7) + CC(CC(C)OO)OO(98) <=> C[C](CC(C)OO)OO(123) + pentane(2) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(96) + pentane(2) <=> CC[CH]CC(7) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + pentane(2) <=> CC[CH]CC(7) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)O[O](20) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCC(C)O[O](20) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](110) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C[C](CC(C)=O)OO(113) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCCC(C)O[O](20) <=> CC([O])=CC(C)OO(115) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C=C([O])CC(C)OO(118) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C[C](CC(C)OO)OO(123) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(96) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)O[O](20) <=> CCCC(C)=O(31) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](110) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C[C](CC(C)=O)OO(113) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCC(CC)O[O](22) <=> CC([O])=CC(C)OO(115) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=C([O])CC(C)OO(118) + CCC(CC)OO(27) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C[C](CC(C)OO)OO(123) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(96) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)O[O](22) <=> CCCC(C)=O(31) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC(=O)CC(C)O[O](110) + pentane(2) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C[C](CC(C)=O)OO(113) + pentane(2) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC([O])=CC(C)OO(115) + pentane(2) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + pentane(2) <=> CC(=O)CC(C)OO(95) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C=C([O])CC(C)OO(118) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC(CC(C)OO)OO(98) <=> C[C](CC(C)OO)OO(123) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC(CC(C)OO)OO(98) <=> CC([CH]C(C)OO)OO(96) + pentane(2) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + pentane(2) <=> [CH2]CCCC(12) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> C=CCCC(17) + CCCC(C)O(46) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + CCCC(C)OO(24) <=> O(42) + CC(=O)CC(C)[O](108) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC(=O)CC(C)OO(95) + CCCC(C)OO(24) <=> O(42) + CC(=O)CC(C)O[O](110) + CCCC(C)[O](41) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)O[O](20) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCC(C)O[O](20) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[C](C)OO(55) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[C](C)OO(55) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]C(C)OO(32) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]C(C)OO(32) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CC(C)OO(34) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CC(C)OO(34) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]C(CCC)OO(33) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]C(CCC)OO(33) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)OO(35) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)OO(35) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCC(C)OO(24) + CC(CC(C)OO)OO(98) <=> O(42) + CCCC(C)O[O](20) + CC([O])CC(C)OO(99) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC(=O)CC(C)OO(95) + CCC(CC)OO(27) <=> O(42) + CC(=O)CC(C)[O](108) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC(=O)CC(C)OO(95) + CCC(CC)OO(27) <=> O(42) + CC(=O)CC(C)O[O](110) + CCC([O])CC(44) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)O[O](22) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](22) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[C](CC)OO(59) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[C](CC)OO(59) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]C(CC)OO(37) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]C(CC)OO(37) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CC(CC)OO(38) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CC(CC)OO(38) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC(CC)OO(27) + CC(CC(C)OO)OO(98) <=> O(42) + CCC(CC)O[O](22) + CC([O])CC(C)OO(99) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CC(CC(C)OO)OO(98) <=> O(42) + CCC([O])CC(44) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](25) + C=CCCC(17) <=> O(42) + C=CC[CH]C(69) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(17) <=> O(42) + [CH2]C=CCC(71) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(17) <=> O(42) + [CH2]CCC=C(72) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(17) <=> O(42) + C=[C]CCC(73) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(17) <=> O(42) + [CH]=CCCC(74) origin: H_Abstraction
rxn: [OH](25) + C=CCCC(17) <=> [CH2]C(O)CCC(130) origin: R_Addition_MultipleBond
rxn: [OH](25) + C=CCCC(17) <=> CCC[CH]CO(136) origin: R_Addition_MultipleBond
rxn: [OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + CC(=O)CC(C)O[O](110) origin: H_Abstraction
rxn: [OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + C[C](CC(C)=O)OO(113) origin: H_Abstraction
rxn: [OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + CC([O])=CC(C)OO(115) origin: H_Abstraction
rxn: [OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + [CH2]C(CC(C)=O)OO(116) origin: H_Abstraction
rxn: [OH](25) + CC(=O)CC(C)OO(95) <=> O(42) + C=C([O])CC(C)OO(118) origin: H_Abstraction
rxn: [OH](25) + CC(=O)CC(C)OO(95) <=> C[C](CC(C)OO)OO(123) origin: R_Addition_MultipleBond
rxn: [OH](25) + CC(=O)CC(C)OO(95) <=> CC(CC(C)([O])O)OO(137) origin: R_Addition_MultipleBond
rxn: [OH](25) + CC(CC(C)OO)OO(98) <=> O(42) + C[C](CC(C)OO)OO(123) origin: H_Abstraction
rxn: [OH](25) + CC(CC(C)OO)OO(98) <=> O(42) + CC([CH]C(C)OO)OO(96) origin: H_Abstraction
rxn: [OH](25) + CC(CC(C)OO)OO(98) <=> O(42) + [CH2]C(CC(C)OO)OO(97) origin: H_Abstraction
rxn: [OH](25) + CCCC(C)[O](41) <=> O(42) + CCCC(C)=O(31) origin: Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCCCCO(100) origin: Peroxyl_Termination
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCCCOO(78) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCCCOO(78) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](110) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61) origin: H_Abstraction
rxn: C[C](CC(C)=O)OO(113) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCCCCO[O](61) <=> CC([O])=CC(C)OO(115) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=C([O])CC(C)OO(118) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61) origin: H_Abstraction
rxn: C[C](CC(C)OO)OO(123) + CCCCCOO(78) <=> CCCCCO[O](61) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(96) + CCCCCOO(78) <=> CCCCCO[O](61) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + CCCCCOO(78) <=> CCCCCO[O](61) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCO[O](61) <=> CCCC(C)=O(31) + CCCCCOO(78) origin: Disproportionation
rxn: C=CC[CH]C(69) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=CC[CH]C(69) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C=CCC(71) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C=CCC(71) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CCC=C(72) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CCC=C(72) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=[C]CCC(73) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=[C]CCC(73) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH]=CCCC(74) + C[C](O)CC(C)OO(133) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH]=CCCC(74) + CC([O])CC(C)OO(99) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](110) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C](CC(C)=O)OO(113) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC([O])=CC(C)OO(115) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(CC(C)=O)OO(116) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C([O])CC(C)OO(118) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](110) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C](CC(C)=O)OO(113) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC([O])=CC(C)OO(115) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(CC(C)=O)OO(116) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C([O])CC(C)OO(118) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CCCC(12) + C[C](CC(C)OO)OO(123) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CCCC(12) + CC([CH]C(C)OO)OO(96) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]C(CC(C)OO)OO(97) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]CCC(11) + C[C](CC(C)OO)OO(123) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]CCC(11) + CC([CH]C(C)OO)OO(96) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(97) <=> C=CCCC(17) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C=CCCC(17) + CCCC(C)[O](41) <=> C=CC[CH]C(69) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](41) <=> [CH2]C=CCC(71) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](41) <=> [CH2]CCC=C(72) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)O(46) <=> C=CCCC(17) + CCCC(C)[O](41) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)O(46) <=> C=CCCC(17) + CCCC(C)[O](41) origin: H_Abstraction
rxn: OO(23) + CC(=O)CC(C)OO(95) <=> [O]O(13) + O(42) + CC(=O)CC(C)[O](108) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CC(=O)CC(C)OO(95) <=> [OH](25) + O(42) + CC(=O)CC(C)O[O](110) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + C[C](O)CC(C)OO(133) <=> OO(23) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [O]O(13) + CC([O])CC(C)OO(99) <=> OO(23) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: OO(23) + CC(CC(C)OO)OO(98) <=> [O]O(13) + O(42) + CC([O])CC(C)OO(99) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + CCCC(C)O(46) <=> OO(23) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)[O](108) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)O[O](110) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCO[O](61) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: CCCCCO[O](61) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CCOO(64) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CCOO(64) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[CH]COO(63) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[CH]COO(63) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCCOO(65) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCCOO(65) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC[CH]OO(84) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC[CH]OO(84) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCCCOO(66) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCCCOO(66) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Disproportionation
rxn: CCCCCOO(78) + CC(CC(C)OO)OO(98) <=> O(42) + CCCCCO[O](61) + CC([O])CC(C)OO(99) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CC(CC(C)OO)OO(98) <=> O(42) + CCCCC[O](79) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]CC(C)OO(34) + CC(CC(C)OO)O[O](91) <=> CC=CC(C)OO(88) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]CC(C)OO(34) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)OO(89) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> CC(=O)CC(C)O[O](110) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> C[C](CC(C)=O)OO(113) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> CC([O])=CC(C)OO(115) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> C=C([O])CC(C)OO(118) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CC(CC(C)OO)OO(98) <=> C[C](CC(C)OO)OO(123) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(96) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CCCC(C)=O(31) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCC(C)O(46) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](110) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C[C](CC(C)=O)OO(113) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: CC([O])=CC(C)OO(115) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C=C([O])CC(C)OO(118) + CC(CC(C)OO)OO(98) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C[C](CC(C)OO)OO(123) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(96) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CC(CC(C)OO)O[O](91) <=> CCCC(C)=O(31) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [OH](25) + C[C](O)CC(C)OO(133) <=> O(42) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [OH](25) + CC([O])CC(C)OO(99) <=> O(42) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [OH](25) + CCCC(C)O(46) <=> O(42) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) <=> O(42) + CC(=O)CC(C)[O](108) + CC(=O)CC(C)O[O](110) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC(=O)CC(C)O[O](110) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](110) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C](CC(C)=O)OO(113) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C](CC(C)=O)OO(113) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC([O])=CC(C)OO(115) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC([O])=CC(C)OO(115) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(CC(C)=O)OO(116) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(CC(C)=O)OO(116) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C([O])CC(C)OO(118) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C([O])CC(C)OO(118) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) <=> O(42) + CC(=O)CC(C)O[O](110) + CC([O])CC(C)OO(99) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) <=> O(42) + CC(=O)CC(C)[O](108) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[C](O)CC(C)OO(133) + CC(CC(C)OO)O[O](91) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[C](O)CC(C)OO(133) + C[C](CC(C)OO)OO(123) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[C](O)CC(C)OO(133) + CC([CH]C(C)OO)OO(96) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[C](O)CC(C)OO(133) + [CH2]C(CC(C)OO)OO(97) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC([O])CC(C)OO(99) + CC(CC(C)OO)O[O](91) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC([O])CC(C)OO(99) + C[C](CC(C)OO)OO(123) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC([O])CC(C)OO(99) + CC([CH]C(C)OO)OO(96) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC([O])CC(C)OO(99) + [CH2]C(CC(C)OO)OO(97) <=> CC(=O)CC(C)OO(95) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + CCCC(C)[O](41) <=> CC(=O)CC(C)O[O](110) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCCC(C)[O](41) <=> C[C](CC(C)=O)OO(113) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCCC(C)[O](41) <=> CC([O])=CC(C)OO(115) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCCC(C)[O](41) <=> [CH2]C(CC(C)=O)OO(116) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCCC(C)[O](41) <=> C=C([O])CC(C)OO(118) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC(CC(C)OO)OO(98) + CC(CC(C)OO)OO(98) <=> O(42) + CC([O])CC(C)OO(99) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)[O](41) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CC(CC(C)OO)OO(98) <=> C[C](CC(C)OO)OO(123) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CC(CC(C)OO)OO(98) <=> CC([CH]C(C)OO)OO(96) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CC(CC(C)OO)OO(98) <=> [CH2]C(CC(C)OO)OO(97) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + CCCC(C)O(46) origin: Disproportionation
rxn: [O]OO(138) + CCCC(C)O[O](20) <=> oxygen(1) + [O]O(13) + CCCC(C)[O](41) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](20) + CCCC(C)OO[O](48) <=> oxygen(1) + CCCC(C)[O](41) + CCCC(C)O[O](20) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](20) + CCC(CC)OO[O](49) <=> oxygen(1) + CCCC(C)[O](41) + CCC(CC)O[O](22) origin: Peroxyl_Disproportionation
rxn: CCCC(C)OO[O](48) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Peroxyl_Termination
rxn: CCC(CC)OO[O](49) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CCC(CC)OO(27) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](20) + CCCCCOO[O](139) <=> oxygen(1) + CCCC(C)[O](41) + CCCCCO[O](61) origin: Peroxyl_Disproportionation
rxn: [O]OO(138) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + OO(23) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: CCCCCOO[O](139) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CCCCCOO(78) origin: Peroxyl_Termination
rxn: CC(=O)CC(C)OO[O](140) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: OO(23) + OOO(141) <=> [O]O(13) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(141) + CCCC(C)OO(24) <=> [O]O(13) + O(42) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OOO(135) <=> [O]O(13) + O(42) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(141) + CCC(CC)OO(27) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OOO(142) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(141) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOOO(143) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(24) + CCCC(C)OOO(135) <=> O(42) + CCCC(C)O[O](20) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCC(C)OOO(135) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(24) + CCC(CC)OOO(142) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCC(C)OOO(135) <=> O(42) + CCCC(C)O[O](20) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(24) + CCCCCOOO(143) <=> O(42) + CCCC(C)O[O](20) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OOO(135) + CC(CC(C)OO)OO(98) <=> O(42) + CCCC(C)O[O](20) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCC(CC)OOO(142) <=> O(42) + CCC(CC)O[O](22) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCC(CC)OOO(142) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCCCOOO(143) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OOO(142) + CC(CC(C)OO)OO(98) <=> O(42) + CCC(CC)O[O](22) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOOO(143) <=> O(42) + CCCCCO[O](61) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOOO(143) + CC(CC(C)OO)OO(98) <=> O(42) + CCCCCO[O](61) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2](3) + C[CH2](6) <=> [CH2]CC(5) origin: 1,2_Insertion_carbene
rxn: [CH2]CC(5) <=> [H](8) + C=CC(18) origin: R_Addition_MultipleBond
rxn: [CH3](10) + C=C(50) <=> [CH2]CC(5) origin: R_Addition_MultipleBond
rxn: C[CH]C(144) <=> [CH2]CC(5) origin: intra_H_migration
rxn: [C-]#[O+](102) + C(145) <=> CC=O(126) origin: 1,2_Insertion_CO
rxn: C=CO(146) <=> CC=O(126) origin: Ketoenol
rxn: [CH]=O(147) + [CH3](10) <=> CC=O(126) origin: R_Recombination
rxn: [H](8) + C=C[O](148) <=> CC=O(126) origin: R_Recombination
rxn: [H](8) + C[C]=O(114) <=> CC=O(126) origin: R_Recombination
rxn: [CH2](3) + [CH2]CCCO(149) <=> [CH2]CCC(C)O(132) origin: 1,2_Insertion_carbene
rxn: O(42) + [CH2]CC=CC(150) <=> [CH2]CCC(C)O(132) origin: 1,3_Insertion_ROR
rxn: O(42) + [CH2]CCC=C(72) <=> [CH2]CCC(C)O(132) origin: 1,3_Insertion_ROR
rxn: [CH2]CO(151) + C=CC(18) <=> [CH2]CCC(C)O(132) origin: 1,3_Insertion_ROR
rxn: [H](8) + C=CCC(C)O(152) <=> [CH2]CCC(C)O(132) origin: R_Addition_MultipleBond
rxn: C=C(50) + [CH2]C(C)O(153) <=> [CH2]CCC(C)O(132) origin: R_Addition_MultipleBond
rxn: [CH2]CCC(C)O(132) <=> C[CH]CC(C)O(131) origin: intra_H_migration
rxn: [CH2]CCC(C)O(132) <=> CC[CH]C(C)O(129) origin: intra_H_migration
rxn: [CH2]CCC(C)O(132) <=> CCC[C](C)O(128) origin: intra_H_migration
rxn: [CH2]C(O)CCC(130) <=> [CH2]CCC(C)O(132) origin: intra_H_migration
rxn: [O]O(13) + C=C[O](148) <=> oxygen(1) + CC=O(126) origin: H_Abstraction
rxn: oxygen(1) + CC=O(126) <=> [O]O(13) + C[C]=O(114) origin: H_Abstraction
rxn: oxygen(1) + [CH2]CCC(C)O(132) <=> CC(O)CCCO[O](155) origin: R_Recombination
rxn: C[CH]O(157) + CC[CH]CC(7) <=> CC=O(126) + pentane(2) origin: Disproportionation
rxn: CC[O](158) + CC[CH]CC(7) <=> CC=O(126) + pentane(2) origin: Disproportionation
rxn: C[CH]O(157) + C[CH]CCC(11) <=> CC=O(126) + pentane(2) origin: Disproportionation
rxn: CC[O](158) + C[CH]CCC(11) <=> CC=O(126) + pentane(2) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]CCCC(12) <=> CC=O(126) + pentane(2) origin: Disproportionation
rxn: CC[O](158) + [CH2]CCCC(12) <=> CC=O(126) + pentane(2) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(156) + CC=CCC(16) origin: Disproportionation
rxn: CC=O(126) + C[CH]CCC(11) <=> C=C[O](148) + pentane(2) origin: H_Abstraction
rxn: CC=O(126) + C[CH]CCC(11) <=> C[C]=O(114) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + [CH2]CCC(C)O(132) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCC(C)O(132) <=> C=CCCC(17) + CCCC(C)O(46) origin: Disproportionation
rxn: oxygen(1) + C[CH]O(157) <=> [O]O(13) + CC=O(126) origin: Disproportionation
rxn: oxygen(1) + CC[O](158) <=> [O]O(13) + CC=O(126) origin: Disproportionation
rxn: CC(O)O[O](160) <=> [O]O(13) + CC=O(126) origin: HO2_Elimination_from_PeroxyRadical
rxn: [O]O(13) + CC=O(126) <=> OO(23) + C=C[O](148) origin: H_Abstraction
rxn: [O]O(13) + CC=O(126) <=> OO(23) + C[C]=O(114) origin: H_Abstraction
rxn: [O]O(13) + CC=O(126) <=> C[CH]OOO(161) origin: R_Addition_MultipleBond
rxn: [O]O(13) + CC=O(126) <=> CC([O])OO(162) origin: R_Addition_MultipleBond
rxn: [O]O(13) + [CH2]CCC(C)O(132) <=> oxygen(1) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCC(C)O(132) <=> CC(O)CCCOO(163) origin: R_Recombination
rxn: [CH2]CC(5) + CC[CH]CC(7) <=> CCC(156) + CC=CCC(16) origin: Disproportionation
rxn: CC=O(126) + CC[CH]CC(7) <=> C=C[O](148) + pentane(2) origin: H_Abstraction
rxn: CC=O(126) + CC[CH]CC(7) <=> C[C]=O(114) + pentane(2) origin: H_Abstraction
rxn: CC[CH]CC(7) + [CH2]CCC(C)O(132) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: C=C[O](148) + CCCC(C)OO(24) <=> CC=O(126) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C[C]=O(114) + CCCC(C)OO(24) <=> CC=O(126) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C=C[O](148) + CCC(CC)OO(27) <=> CC=O(126) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C[C]=O(114) + CCC(CC)OO(27) <=> CC=O(126) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CC=O(126) + [CH2]CCCC(12) <=> C=C[O](148) + pentane(2) origin: H_Abstraction
rxn: CC=O(126) + [CH2]CCCC(12) <=> C[C]=O(114) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]CCC(C)O(132) <=> C=CCCC(17) + CCCC(C)O(46) origin: Disproportionation
rxn: [CH2]CC(5) + CCCC(C)OO(24) <=> CCC(156) + CCC[C](C)OO(55) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCC(C)OO(24) <=> CCC(156) + CC[CH]C(C)OO(32) origin: H_Abstraction
rxn: CCC(156) + [CH2]C(CCC)OO(33) <=> [CH2]CC(5) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCC(156) + [CH2]CCC(C)OO(35) <=> [CH2]CC(5) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]O(157) + CCCC(C)O[O](20) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[O](158) + CCCC(C)O[O](20) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]O(157) + CCC[C](C)OO(55) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[O](158) + CCC[C](C)OO(55) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]O(157) + CC[CH]C(C)OO(32) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[O](158) + CC[CH]C(C)OO(32) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]O(157) + C[CH]CC(C)OO(34) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[O](158) + C[CH]CC(C)OO(34) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]C(CCC)OO(33) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[O](158) + [CH2]C(CCC)OO(33) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]CCC(C)OO(35) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[O](158) + [CH2]CCC(C)OO(35) <=> CC=O(126) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCCC(C)OO(24) <=> CCC[C](C)OO(55) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCCC(C)OO(24) <=> CC[CH]C(C)OO(32) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCCC(C)O(46) <=> [CH2]CCC(C)O(132) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(35) + CCCC(C)O(46) <=> [CH2]CCC(C)O(132) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC(CC)OO(27) <=> CCC(156) + CC[C](CC)OO(59) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC(CC)OO(27) <=> CCC(156) + C[CH]C(CC)OO(37) origin: H_Abstraction
rxn: CCC(156) + [CH2]CC(CC)OO(38) <=> [CH2]CC(5) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]O(157) + CCC(CC)O[O](22) <=> CC=O(126) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[O](158) + CCC(CC)O[O](22) <=> CC=O(126) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]O(157) + CC[C](CC)OO(59) <=> CC=O(126) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[O](158) + CC[C](CC)OO(59) <=> CC=O(126) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]O(157) + C[CH]C(CC)OO(37) <=> CC=O(126) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[O](158) + C[CH]C(CC)OO(37) <=> CC=O(126) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]CC(CC)OO(38) <=> CC=O(126) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[O](158) + [CH2]CC(CC)OO(38) <=> CC=O(126) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCC(CC)OO(27) <=> CC[C](CC)OO(59) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCC(CC)OO(27) <=> C[CH]C(CC)OO(37) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCC(CC)OO(27) <=> [CH2]CC(CC)OO(38) + CCCC(C)O(46) origin: H_Abstraction
rxn: [OH](25) + [CH2]CC(5) <=> CCCO(164) origin: R_Recombination
rxn: [OH](25) + CC=O(126) <=> O(42) + C=C[O](148) origin: H_Abstraction
rxn: [OH](25) + CC=O(126) <=> O(42) + C[C]=O(114) origin: H_Abstraction
rxn: [OH](25) + CC=O(126) <=> C[CH]OO(53) origin: R_Addition_MultipleBond
rxn: [OH](25) + CC=O(126) <=> CC([O])O(165) origin: R_Addition_MultipleBond
rxn: C=C[O](148) + CCCCCOO(78) <=> CC=O(126) + CCCCCO[O](61) origin: H_Abstraction
rxn: C[C]=O(114) + CCCCCOO(78) <=> CC=O(126) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH2]CC(5) + C=CCCC(17) <=> CCC(156) + C=CC[CH]C(69) origin: H_Abstraction
rxn: [CH2]CC(5) + C=CCCC(17) <=> CCC(156) + [CH2]C=CCC(71) origin: H_Abstraction
rxn: CCC(156) + [CH2]CCC=C(72) <=> [CH2]CC(5) + C=CCCC(17) origin: H_Abstraction
rxn: CCC(156) + C=[C]CCC(73) <=> [CH2]CC(5) + C=CCCC(17) origin: H_Abstraction
rxn: CCC(156) + [CH]=CCCC(74) <=> [CH2]CC(5) + C=CCCC(17) origin: H_Abstraction
rxn: C[CH]O(157) + C=CC[CH]C(69) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: CC[O](158) + C=CC[CH]C(69) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]C=CCC(71) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: CC[O](158) + [CH2]C=CCC(71) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]CCC=C(72) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: CC[O](158) + [CH2]CCC=C(72) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]O(157) + C=[C]CCC(73) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: CC[O](158) + C=[C]CCC(73) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]O(157) + [CH]=CCCC(74) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: CC[O](158) + [CH]=CCCC(74) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C=C[O](148) + [CH2]CCCC(12) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C[C]=O(114) + [CH2]CCCC(12) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C=C[O](148) + C[CH]CCC(11) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C[C]=O(114) + C[CH]CCC(11) <=> CC=O(126) + C=CCCC(17) origin: Disproportionation
rxn: C=CCCC(17) + [CH2]CCC(C)O(132) <=> C=CC[CH]C(69) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCC(C)O(132) <=> [CH2]C=CCC(71) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCC(C)O(46) <=> C=CCCC(17) + [CH2]CCC(C)O(132) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)O(46) <=> C=CCCC(17) + [CH2]CCC(C)O(132) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)O(46) <=> C=CCCC(17) + [CH2]CCC(C)O(132) origin: H_Abstraction
rxn: [O]O(13) + C[CH]O(157) <=> OO(23) + CC=O(126) origin: Disproportionation
rxn: [O]O(13) + CC[O](158) <=> OO(23) + CC=O(126) origin: Disproportionation
rxn: OO(23) + [CH2]CCC(C)O(132) <=> [O]O(13) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(78) <=> CCC(156) + CC[CH]CCOO(64) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(78) <=> CCC(156) + CCC[CH]COO(63) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(78) <=> CCC(156) + C[CH]CCCOO(65) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(78) <=> CCC(156) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: CCC(156) + [CH2]CCCCOO(66) <=> [CH2]CC(5) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]O(157) + CCCCCO[O](61) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: CC[O](158) + CCCCCO[O](61) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]O(157) + CC[CH]CCOO(64) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: CC[O](158) + CC[CH]CCOO(64) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]O(157) + CCC[CH]COO(63) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: CC[O](158) + CCC[CH]COO(63) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]O(157) + C[CH]CCCOO(65) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: CC[O](158) + C[CH]CCCOO(65) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]O(157) + CCCC[CH]OO(84) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: CC[O](158) + CCCC[CH]OO(84) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]CCCCOO(66) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: CC[O](158) + [CH2]CCCCOO(66) <=> CC=O(126) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCCCCOO(78) <=> CC[CH]CCOO(64) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCCCCOO(78) <=> CCC[CH]COO(63) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCCCCOO(78) <=> C[CH]CCCOO(65) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CCCCCOO(78) <=> CCCC[CH]OO(84) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)O(46) <=> [CH2]CCC(C)O(132) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CC(5) + C[CH]CC(C)OO(34) <=> CCC(156) + CC=CC(C)OO(88) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CC(C)OO(34) <=> CCC(156) + C=CCC(C)OO(89) origin: Disproportionation
rxn: CC=O(126) + C[CH]CC(C)OO(34) <=> C=C[O](148) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC=O(126) + C[CH]CC(C)OO(34) <=> C[C]=O(114) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)O(46) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCC(C)O(46) origin: Disproportionation
rxn: C=C[O](148) + CC(CC(C)OO)OO(98) <=> CC=O(126) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C[C]=O(114) + CC(CC(C)OO)OO(98) <=> CC=O(126) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [OH](25) + C[CH]O(157) <=> O(42) + CC=O(126) origin: Disproportionation
rxn: [OH](25) + CC[O](158) <=> O(42) + CC=O(126) origin: Disproportionation
rxn: [OH](25) + CCCC(C)O(46) <=> O(42) + [CH2]CCC(C)O(132) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(=O)CC(C)OO(95) <=> CCC(156) + CC(=O)CC(C)O[O](110) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(=O)CC(C)OO(95) <=> CCC(156) + C[C](CC(C)=O)OO(113) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(=O)CC(C)OO(95) <=> CCC(156) + CC([O])=CC(C)OO(115) origin: H_Abstraction
rxn: CCC(156) + [CH2]C(CC(C)=O)OO(116) <=> [CH2]CC(5) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(=O)CC(C)OO(95) <=> CCC(156) + C=C([O])CC(C)OO(118) origin: H_Abstraction
rxn: C[CH]O(157) + CC(=O)CC(C)O[O](110) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[O](158) + CC(=O)CC(C)O[O](110) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]O(157) + C[C](CC(C)=O)OO(113) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[O](158) + C[C](CC(C)=O)OO(113) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]O(157) + CC([O])=CC(C)OO(115) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[O](158) + CC([O])=CC(C)OO(115) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]C(CC(C)=O)OO(116) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[O](158) + [CH2]C(CC(C)=O)OO(116) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]O(157) + C=C([O])CC(C)OO(118) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[O](158) + C=C([O])CC(C)OO(118) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C[O](148) + C[C](O)CC(C)OO(133) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C]=O(114) + C[C](O)CC(C)OO(133) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C[O](148) + CC([O])CC(C)OO(99) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C]=O(114) + CC([O])CC(C)OO(99) <=> CC=O(126) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + [CH2]CCC(C)O(132) <=> CC(=O)CC(C)O[O](110) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + [CH2]CCC(C)O(132) <=> C[C](CC(C)=O)OO(113) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + [CH2]CCC(C)O(132) <=> CC([O])=CC(C)OO(115) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(116) + CCCC(C)O(46) <=> CC(=O)CC(C)OO(95) + [CH2]CCC(C)O(132) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + [CH2]CCC(C)O(132) <=> C=C([O])CC(C)OO(118) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CC(C)OO)OO(98) <=> CCC(156) + C[C](CC(C)OO)OO(123) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CC(C)OO)OO(98) <=> CCC(156) + CC([CH]C(C)OO)OO(96) origin: H_Abstraction
rxn: CCC(156) + [CH2]C(CC(C)OO)OO(97) <=> [CH2]CC(5) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: C[CH]O(157) + CC(CC(C)OO)O[O](91) <=> CC=O(126) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC[O](158) + CC(CC(C)OO)O[O](91) <=> CC=O(126) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]O(157) + C[C](CC(C)OO)OO(123) <=> CC=O(126) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC[O](158) + C[C](CC(C)OO)OO(123) <=> CC=O(126) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]O(157) + CC([CH]C(C)OO)OO(96) <=> CC=O(126) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC[O](158) + CC([CH]C(C)OO)OO(96) <=> CC=O(126) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]C(CC(C)OO)OO(97) <=> CC=O(126) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC[O](158) + [CH2]C(CC(C)OO)OO(97) <=> CC=O(126) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CC(CC(C)OO)OO(98) <=> CC(CC(C)OO)O[O](91) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CC(CC(C)OO)OO(98) <=> C[C](CC(C)OO)OO(123) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + CC(CC(C)OO)OO(98) <=> CC([CH]C(C)OO)OO(96) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(97) + CCCC(C)O(46) <=> [CH2]CCC(C)O(132) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCC(C)[O](41) <=> C=CC(18) + CCCC(C)O(46) origin: Disproportionation
rxn: [CH2]CC(5) + CCCC(C)[O](41) <=> CCC(156) + CCCC(C)=O(31) origin: Disproportionation
rxn: CC=O(126) + CCCC(C)[O](41) <=> C=C[O](148) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC=O(126) + CCCC(C)[O](41) <=> C[C]=O(114) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + [CH2]CCC(C)O(132) <=> CCCC(C)=O(31) + CCCC(C)O(46) origin: Disproportionation
rxn: CC=O(126) + [CH2]CC(5) <=> C=C[O](148) + CCC(156) origin: H_Abstraction
rxn: CC=O(126) + [CH2]CC(5) <=> C[C]=O(114) + CCC(156) origin: H_Abstraction
rxn: CC=O(126) + [CH2]CC(5) <=> C[CH]OCCC(166) origin: R_Addition_MultipleBond
rxn: [CH2]CC(5) + [CH2]CCC(C)O(132) <=> C=CC(18) + CCCC(C)O(46) origin: Disproportionation
rxn: CC=O(126) + CC=O(126) <=> CC1OOC1C(167) origin: 2+2_cycloaddition
rxn: C=C[O](148) + C[CH]O(157) <=> CC=O(126) + CC=O(126) origin: Disproportionation
rxn: C=C[O](148) + CC[O](158) <=> CC=O(126) + CC=O(126) origin: Disproportionation
rxn: C[C]=O(114) + C[CH]O(157) <=> CC=O(126) + CC=O(126) origin: Disproportionation
rxn: C[C]=O(114) + CC[O](158) <=> CC=O(126) + CC=O(126) origin: Disproportionation
rxn: C=COOCC(168) <=> CC=O(126) + CC=O(126) origin: Retroene
rxn: C=COC(C)O(169) <=> CC=O(126) + CC=O(126) origin: Retroene
rxn: CC=O(126) + [CH2]CCC(C)O(132) <=> C=C[O](148) + CCCC(C)O(46) origin: H_Abstraction
rxn: CC=O(126) + [CH2]CCC(C)O(132) <=> C[C]=O(114) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCC(C)O(132) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + CCCC(C)O(46) origin: Disproportionation
rxn: CCO[O](170) + CCCC(C)OO[O](48) <=> oxygen(1) + CC=O(126) + CCCC(C)OO(24) origin: Peroxyl_Termination
rxn: CCO[O](170) + CCC(CC)OO[O](49) <=> oxygen(1) + CC=O(126) + CCC(CC)OO(27) origin: Peroxyl_Termination
rxn: [O]OO(138) + CCO[O](170) <=> oxygen(1) + OO(23) + CC=O(126) origin: Peroxyl_Termination
rxn: CCO[O](170) + CCCCCOO[O](139) <=> oxygen(1) + CC=O(126) + CCCCCOO(78) origin: Peroxyl_Termination
rxn: [O]O(13) + CCO[O](170) <=> oxygen(1) + O(42) + CC=O(126) origin: Peroxyl_Termination
rxn: CCO[O](170) + CC(=O)CC(C)OO[O](140) <=> oxygen(1) + CC=O(126) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: [CH2](3) + C=C(50) <=> C=CC(18) origin: 1,2_Insertion_carbene
rxn: [CH3](10) + [CH]=C(70) <=> C=CC(18) origin: R_Recombination
rxn: [H](8) + [CH2]C=C(67) <=> C=CC(18) origin: R_Recombination
rxn: [H](8) + C=[C]C(171) <=> C=CC(18) origin: R_Recombination
rxn: [H](8) + [CH]=CC(172) <=> C=CC(18) origin: R_Recombination
rxn: C[C]C(173) <=> C=CC(18) origin: Singlet_Carbene_Intra_Disproportionation
rxn: [CH]CC(174) <=> C=CC(18) origin: Singlet_Carbene_Intra_Disproportionation
rxn: [CH2](3) + CC(175) <=> CCC(156) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC(175) <=> CCC(156) origin: 1,2_Insertion_carbene
rxn: [CH3](10) + C[CH2](6) <=> CCC(156) origin: R_Recombination
rxn: [H](8) + C[CH]C(144) <=> CCC(156) origin: R_Recombination
rxn: [H](8) + [CH2]CC(5) <=> CCC(156) origin: R_Recombination
rxn: [CH2](3) + CCO[O](170) <=> CCCO[O](154) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCO[O](170) <=> CCCO[O](154) origin: 1,2_Insertion_carbene
rxn: CCCO[O](154) <=> CC[CH]OO(58) origin: intra_H_migration
rxn: CCCO[O](154) <=> C[CH]COO(176) origin: intra_H_migration
rxn: CCCO[O](154) <=> [CH2]CCOO(81) origin: intra_H_migration
rxn: [O]O(13) + [CH2]C=C(67) <=> oxygen(1) + C=CC(18) origin: H_Abstraction
rxn: [O]O(13) + C=[C]C(171) <=> oxygen(1) + C=CC(18) origin: H_Abstraction
rxn: oxygen(1) + C=CC(18) <=> [O]O(13) + [CH]=CC(172) origin: H_Abstraction
rxn: oxygen(1) + CCC(156) <=> [O]O(13) + C[CH]C(144) origin: H_Abstraction
rxn: oxygen(1) + CCCO[O](154) <=> CCCOOO[O](177) origin: R_Recombination
rxn: C[CH]C(144) + CC[CH]CC(7) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: C[CH]C(144) + C[CH]CCC(11) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: C=CC(18) + C[CH]CCC(11) <=> [CH2]C=C(67) + pentane(2) origin: H_Abstraction
rxn: C=[C]C(171) + pentane(2) <=> C=CC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH]=CC(172) + pentane(2) <=> C=CC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: C[CH]C(144) + pentane(2) <=> CCC(156) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCCO[O](154) + C[CH]CCC(11) <=> CCCOO(159) + CC=CCC(16) origin: Disproportionation
rxn: oxygen(1) + C[CH]C(144) <=> [O]O(13) + C=CC(18) origin: Disproportionation
rxn: CC(C)O[O](178) <=> [O]O(13) + C=CC(18) origin: HO2_Elimination_from_PeroxyRadical
rxn: OO(23) + [CH2]C=C(67) <=> [O]O(13) + C=CC(18) origin: H_Abstraction
rxn: OO(23) + C=[C]C(171) <=> [O]O(13) + C=CC(18) origin: H_Abstraction
rxn: OO(23) + [CH]=CC(172) <=> [O]O(13) + C=CC(18) origin: H_Abstraction
rxn: [O]O(13) + C=CC(18) <=> [CH2]C(C)OO(56) origin: R_Addition_MultipleBond
rxn: [O]O(13) + C=CC(18) <=> C[CH]COO(176) origin: R_Addition_MultipleBond
rxn: [O]O(13) + CCC(156) <=> OO(23) + C[CH]C(144) origin: H_Abstraction
rxn: [O]O(13) + CCCO[O](154) <=> CCCOOOO(181) origin: R_Recombination
rxn: C=CC(18) + CC[CH]CC(7) <=> [CH2]C=C(67) + pentane(2) origin: H_Abstraction
rxn: C=[C]C(171) + pentane(2) <=> C=CC(18) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH]=CC(172) + pentane(2) <=> C=CC(18) + CC[CH]CC(7) origin: H_Abstraction
rxn: C[CH]C(144) + pentane(2) <=> CCC(156) + CC[CH]CC(7) origin: H_Abstraction
rxn: CCCO[O](154) + CC[CH]CC(7) <=> CCCOO(159) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=C(67) + CCCC(C)OO(24) <=> C=CC(18) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C=[C]C(171) + CCCC(C)OO(24) <=> C=CC(18) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH]=CC(172) + CCCC(C)OO(24) <=> C=CC(18) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C[CH]C(144) + CCCC(C)OO(24) <=> CCC(156) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CCCO[O](154) + CCCC(C)O[O](20) <=> oxygen(1) + CCCO(164) + CCCC(C)=O(31) origin: Peroxyl_Termination
rxn: CCCO[O](154) + CCCC(C)O[O](20) <=> oxygen(1) + CCC=O(180) + CCCC(C)O(46) origin: Peroxyl_Termination
rxn: [CH2]C=C(67) + CCC(CC)OO(27) <=> C=CC(18) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=[C]C(171) + CCC(CC)OO(27) <=> C=CC(18) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [CH]=CC(172) + CCC(CC)OO(27) <=> C=CC(18) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C[CH]C(144) + CCC(CC)OO(27) <=> CCC(156) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CCCO[O](154) + CCC(CC)O[O](22) <=> oxygen(1) + CCC[O](179) + CCC([O])CC(44) origin: Peroxyl_Disproportionation
rxn: CCCO[O](154) + CCC(CC)O[O](22) <=> oxygen(1) + CCCO(164) + CCC(=O)CC(36) origin: Peroxyl_Termination
rxn: CCCO[O](154) + CCC(CC)O[O](22) <=> oxygen(1) + CCC=O(180) + CCC(O)CC(47) origin: Peroxyl_Termination
rxn: C=CC(18) + [CH2]CCCC(12) <=> [CH2]C=C(67) + pentane(2) origin: H_Abstraction
rxn: C=[C]C(171) + pentane(2) <=> C=CC(18) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH]=CC(172) + pentane(2) <=> C=CC(18) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CCC(156) + [CH2]CCCC(12) <=> C[CH]C(144) + pentane(2) origin: H_Abstraction
rxn: C[CH]C(144) + CCCC(C)O[O](20) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + CCC[C](C)OO(55) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]C(144) + CCC[C](C)OO(55) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]C(C)OO(32) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]C(144) + CC[CH]C(C)OO(32) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]C(144) + C[CH]CC(C)OO(34) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]C(CCC)OO(33) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]C(CCC)OO(33) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCC(C)OO(35) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CCC(C)OO(35) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCOO(159) + CCC[C](C)OO(55) <=> CCCO[O](154) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(159) + CC[CH]C(C)OO(32) <=> CCCO[O](154) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]C(CCC)OO(33) <=> CCCO[O](154) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCC(C)OO(35) <=> CCCO[O](154) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]C(144) + CCC(CC)O[O](22) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CC(5) + CC[C](CC)OO(59) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]C(144) + CC[C](CC)OO(59) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]C(CC)OO(37) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]C(144) + C[CH]C(CC)OO(37) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CC(CC)OO(38) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CC(CC)OO(38) <=> C=CC(18) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCOO(159) + CC[C](CC)OO(59) <=> CCCO[O](154) + CCC(CC)OO(27) origin: H_Abstraction
rxn: CCCOO(159) + C[CH]C(CC)OO(37) <=> CCCO[O](154) + CCC(CC)OO(27) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CC(CC)OO(38) <=> CCCO[O](154) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]C=C(67) + CCCCCOO(78) <=> C=CC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=[C]C(171) + CCCCCOO(78) <=> C=CC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH]=CC(172) + CCCCCOO(78) <=> C=CC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: C[CH]C(144) + CCCCCOO(78) <=> CCC(156) + CCCCCO[O](61) origin: H_Abstraction
rxn: CCCO[O](154) + CCCCCO[O](61) <=> oxygen(1) + CCC[O](179) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCO[O](154) + CCCCCO[O](61) <=> oxygen(1) + CCCO(164) + CCCCC=O(62) origin: Peroxyl_Termination
rxn: CCCO[O](154) + CCCCCO[O](61) <=> oxygen(1) + CCC=O(180) + CCCCCO(100) origin: Peroxyl_Termination
rxn: [CH2]CC(5) + C=CC[CH]C(69) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]C(144) + C=CC[CH]C(69) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]C=CCC(71) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]C=CCC(71) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCC=C(72) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CCC=C(72) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CC(5) + C=[C]CCC(73) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]C(144) + C=[C]CCC(73) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CC(5) + [CH]=CCCC(74) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]C(144) + [CH]=CCCC(74) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]C=C(67) + [CH2]CCCC(12) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: C=[C]C(171) + [CH2]CCCC(12) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: [CH]=CC(172) + [CH2]CCCC(12) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]C=C(67) + C[CH]CCC(11) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: C=[C]C(171) + C[CH]CCC(11) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: [CH]=CC(172) + C[CH]CCC(11) <=> C=CC(18) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CCCC(12) <=> CCC(156) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]C(144) + C[CH]CCC(11) <=> CCC(156) + C=CCCC(17) origin: Disproportionation
rxn: CCCOO(159) + C=CC[CH]C(69) <=> CCCO[O](154) + C=CCCC(17) origin: H_Abstraction
rxn: CCCO[O](154) + C=CCCC(17) <=> CCCOO(159) + [CH2]C=CCC(71) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCC=C(72) <=> CCCO[O](154) + C=CCCC(17) origin: H_Abstraction
rxn: CCCOO(159) + C=[C]CCC(73) <=> CCCO[O](154) + C=CCCC(17) origin: H_Abstraction
rxn: CCCOO(159) + [CH]=CCCC(74) <=> CCCO[O](154) + C=CCCC(17) origin: H_Abstraction
rxn: [O]O(13) + C[CH]C(144) <=> OO(23) + C=CC(18) origin: Disproportionation
rxn: C[CH]C(144) + CCCCCO[O](61) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]CCOO(64) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]C(144) + CC[CH]CCOO(64) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(5) + CCC[CH]COO(63) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]C(144) + CCC[CH]COO(63) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CCCOO(65) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]C(144) + C[CH]CCCOO(65) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(5) + CCCC[CH]OO(84) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]C(144) + CCCC[CH]OO(84) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCCCOO(66) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CCCCOO(66) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: CCCOO(159) + CC[CH]CCOO(64) <=> CCCO[O](154) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCOO(159) + CCC[CH]COO(63) <=> CCCO[O](154) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCOO(159) + C[CH]CCCOO(65) <=> CCCO[O](154) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCOO(159) + CCCC[CH]OO(84) <=> CCCO[O](154) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCCCOO(66) <=> CCCO[O](154) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]C(144) + CCCC(C)OO(24) <=> CCC(156) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CCCO[O](154) + C[CH]CC(C)OO(34) <=> CCCOO(159) + CC=CC(C)OO(88) origin: Disproportionation
rxn: CCCO[O](154) + C[CH]CC(C)OO(34) <=> CCCOO(159) + C=CCC(C)OO(89) origin: Disproportionation
rxn: [CH2]C=C(67) + CC(CC(C)OO)OO(98) <=> C=CC(18) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C=[C]C(171) + CC(CC(C)OO)OO(98) <=> C=CC(18) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH]=CC(172) + CC(CC(C)OO)OO(98) <=> C=CC(18) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C[CH]C(144) + CC(CC(C)OO)OO(98) <=> CCC(156) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: CCCO[O](154) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCC[O](179) + CC([O])CC(C)OO(99) origin: Peroxyl_Disproportionation
rxn: CCCO[O](154) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCCO(164) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: CCCO[O](154) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCC=O(180) + CC(O)CC(C)OO(101) origin: Peroxyl_Termination
rxn: O(42) + C=CC(18) <=> CCCO(164) origin: 1,3_Insertion_ROR
rxn: O(42) + C=CC(18) <=> CC(C)O(182) origin: 1,3_Insertion_ROR
rxn: [OH](25) + C[CH]C(144) <=> O(42) + C=CC(18) origin: Disproportionation
rxn: [CH2]CC(5) + CC(=O)CC(C)O[O](110) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]C(144) + CC(=O)CC(C)O[O](110) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CC(5) + C[C](CC(C)=O)OO(113) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]C(144) + C[C](CC(C)=O)OO(113) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CC(5) + CC([O])=CC(C)OO(115) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]C(144) + CC([O])=CC(C)OO(115) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]C(CC(C)=O)OO(116) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]C(CC(C)=O)OO(116) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CC(5) + C=C([O])CC(C)OO(118) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]C(144) + C=C([O])CC(C)OO(118) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C=C(67) + C[C](O)CC(C)OO(133) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=[C]C(171) + C[C](O)CC(C)OO(133) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH]=CC(172) + C[C](O)CC(C)OO(133) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C=C(67) + CC([O])CC(C)OO(99) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=[C]C(171) + CC([O])CC(C)OO(99) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH]=CC(172) + CC([O])CC(C)OO(99) <=> C=CC(18) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]C(144) + C[C](O)CC(C)OO(133) <=> CCC(156) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CC(5) + C[C](O)CC(C)OO(133) <=> CCC(156) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]C(144) + CC([O])CC(C)OO(99) <=> CCC(156) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CC(5) + CC([O])CC(C)OO(99) <=> CCC(156) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CCCOO(159) + CC(=O)CC(C)O[O](110) <=> CCCO[O](154) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: CCCOO(159) + C[C](CC(C)=O)OO(113) <=> CCCO[O](154) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: CCCO[O](154) + CC(=O)CC(C)OO(95) <=> CCCOO(159) + CC([O])=CC(C)OO(115) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]C(CC(C)=O)OO(116) <=> CCCO[O](154) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: CCCOO(159) + C=C([O])CC(C)OO(118) <=> CCCO[O](154) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: C[CH]C(144) + CC(CC(C)OO)O[O](91) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + C[C](CC(C)OO)OO(123) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]C(144) + C[C](CC(C)OO)OO(123) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + CC([CH]C(C)OO)OO(96) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]C(144) + CC([CH]C(C)OO)OO(96) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]C(CC(C)OO)OO(97) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]C(CC(C)OO)OO(97) <=> C=CC(18) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CCCOO(159) + C[C](CC(C)OO)OO(123) <=> CCCO[O](154) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCOO(159) + CC([CH]C(C)OO)OO(96) <=> CCCO[O](154) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]C(CC(C)OO)OO(97) <=> CCCO[O](154) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC(156) <=> C[CH]C(144) + CCC(156) origin: H_Abstraction
rxn: CC=O(126) + C=CC(18) <=> CC1COC1C(183) origin: 2+2_cycloaddition
rxn: CC=O(126) + C=CC(18) <=> CC1CC(C)O1(87) origin: 2+2_cycloaddition
rxn: C=C[O](148) + [CH2]CC(5) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: C=C[O](148) + C[CH]C(144) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: C[C]=O(114) + [CH2]CC(5) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: C[C]=O(114) + C[CH]C(144) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]C=C(67) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: C[CH]O(157) + C=[C]C(171) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: C[CH]O(157) + [CH]=CC(172) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: CC[O](158) + [CH2]C=C(67) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: CC[O](158) + C=[C]C(171) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: CC[O](158) + [CH]=CC(172) <=> CC=O(126) + C=CC(18) origin: Disproportionation
rxn: C=COC(C)C(184) <=> CC=O(126) + C=CC(18) origin: Retroene
rxn: C=COCCC(185) <=> CC=O(126) + C=CC(18) origin: Retroene
rxn: C=CCOCC(186) <=> CC=O(126) + C=CC(18) origin: Retroene
rxn: C[CH]O(157) + C[CH]C(144) <=> CC=O(126) + CCC(156) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]CC(5) <=> CC=O(126) + CCC(156) origin: Disproportionation
rxn: CC[O](158) + C[CH]C(144) <=> CC=O(126) + CCC(156) origin: Disproportionation
rxn: CC[O](158) + [CH2]CC(5) <=> CC=O(126) + CCC(156) origin: Disproportionation
rxn: C=C[O](148) + CCCOO(159) <=> CC=O(126) + CCCO[O](154) origin: H_Abstraction
rxn: C[C]=O(114) + CCCOO(159) <=> CC=O(126) + CCCO[O](154) origin: H_Abstraction
rxn: CC=O(126) + CCCO[O](154) <=> C[CH]OOOCCC(187) origin: R_Addition_MultipleBond
rxn: CC=O(126) + CCCO[O](154) <=> CCCOOC(C)[O](188) origin: R_Addition_MultipleBond
rxn: CCC(156) + [CH2]CCC(C)O(132) <=> C[CH]C(144) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCC(156) + [CH2]CCC(C)O(132) <=> [CH2]CC(5) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]C=C(67) + [CH2]CC(5) <=> C=CC(18) + C=CC(18) origin: Disproportionation
rxn: [CH2]C=C(67) + C[CH]C(144) <=> C=CC(18) + C=CC(18) origin: Disproportionation
rxn: C=[C]C(171) + [CH2]CC(5) <=> C=CC(18) + C=CC(18) origin: Disproportionation
rxn: C=[C]C(171) + C[CH]C(144) <=> C=CC(18) + C=CC(18) origin: Disproportionation
rxn: [CH]=CC(172) + [CH2]CC(5) <=> C=CC(18) + C=CC(18) origin: Disproportionation
rxn: [CH]=CC(172) + C[CH]C(144) <=> C=CC(18) + C=CC(18) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CC(5) <=> C=CC(18) + CCC(156) origin: Disproportionation
rxn: C[CH]C(144) + C[CH]C(144) <=> C=CC(18) + CCC(156) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CC(5) <=> C=CC(18) + CCC(156) origin: Disproportionation
rxn: [CH2]C=C(67) + CCCOO(159) <=> C=CC(18) + CCCO[O](154) origin: H_Abstraction
rxn: C=[C]C(171) + CCCOO(159) <=> C=CC(18) + CCCO[O](154) origin: H_Abstraction
rxn: [CH]=CC(172) + CCCOO(159) <=> C=CC(18) + CCCO[O](154) origin: H_Abstraction
rxn: C[CH]C(144) + CCCOO(159) <=> CCCO[O](154) + CCC(156) origin: H_Abstraction
rxn: CCCO[O](154) + CCCO[O](154) <=> oxygen(1) + CCC=O(180) + CCCO(164) origin: Peroxyl_Termination
rxn: [O]OO(138) + CCCOO[O](189) <=> oxygen(1) + [O]O(13) + CCCO[O](154) origin: Peroxyl_Disproportionation
rxn: CCCOO[O](189) + CCCC(C)OO[O](48) <=> oxygen(1) + CCCO[O](154) + CCCC(C)O[O](20) origin: Peroxyl_Disproportionation
rxn: CCCOO[O](189) + CCC(CC)OO[O](49) <=> oxygen(1) + CCCO[O](154) + CCC(CC)O[O](22) origin: Peroxyl_Disproportionation
rxn: CCCOO[O](189) + CCCCCOO[O](139) <=> oxygen(1) + CCCO[O](154) + CCCCCO[O](61) origin: Peroxyl_Disproportionation
rxn: CCCOO[O](189) + CCCOO[O](189) <=> oxygen(1) + CCCO[O](154) + CCCO[O](154) origin: Peroxyl_Disproportionation
rxn: CCCOO(159) + CCCC(C)OOO(135) <=> O(42) + CCCO[O](154) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOOO(190) + CCCC(C)OO(24) <=> O(42) + CCCO[O](154) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCC(CC)OOO(142) <=> O(42) + CCCO[O](154) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOOO(190) + CCC(CC)OO(27) <=> O(42) + CCCO[O](154) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCCCCOOO(143) <=> O(42) + CCCO[O](154) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOOO(190) + CCCCCOO(78) <=> O(42) + CCCO[O](154) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOOO(190) + CC(CC(C)OO)OO(98) <=> O(42) + CCCO[O](154) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CCCOOO(190) <=> O(42) + CCCO[O](154) + CCCO[O](154) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2](3) + CC[O](158) <=> CCC[O](179) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC[O](158) <=> CCC[O](179) origin: 1,2_Insertion_carbene
rxn: [H](8) + CCC=O(180) <=> CCC[O](179) origin: R_Addition_MultipleBond
rxn: CCC[O](179) <=> CC[CH]O(192) origin: intra_H_migration
rxn: C[CH]CO(193) <=> CCC[O](179) origin: intra_H_migration
rxn: [CH2]CCO(194) <=> CCC[O](179) origin: intra_H_migration
rxn: [CH2](3) + CCOO(195) <=> CCCOO(159) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCOO(195) <=> CCCOO(159) origin: 1,2_Insertion_carbene
rxn: [H](8) + CCCO[O](154) <=> CCCOO(159) origin: R_Recombination
rxn: [CH2]OO(82) + C[CH2](6) <=> CCCOO(159) origin: R_Recombination
rxn: [CH3](10) + [CH2]COO(80) <=> CCCOO(159) origin: R_Recombination
rxn: [H](8) + C[CH]COO(176) <=> CCCOO(159) origin: R_Recombination
rxn: [H](8) + CC[CH]OO(58) <=> CCCOO(159) origin: R_Recombination
rxn: [H](8) + [CH2]CCOO(81) <=> CCCOO(159) origin: R_Recombination
rxn: [CH2](3) + C=CCCO(196) <=> C=CCC(C)O(152) origin: 1,2_Insertion_carbene
rxn: O(42) + C=CC=CC(197) <=> C=CCC(C)O(152) origin: 1,3_Insertion_ROR
rxn: O(42) + C=CCC=C(198) <=> C=CCC(C)O(152) origin: 1,3_Insertion_ROR
rxn: C=CO(146) + C=CC(18) <=> C=CCC(C)O(152) origin: 1,3_Insertion_ROR
rxn: [OH](25) + C=CC[CH]C(69) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: [H](8) + C=CCC(C)[O](199) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: C[CH]O(157) + [CH2]C=C(67) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: [CH3](10) + C=CC[CH]O(200) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: [H](8) + C=CC[C](C)O(201) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: [CH]=C(70) + [CH2]C(C)O(153) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: [H](8) + C=C[CH]C(C)O(202) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: [H](8) + [CH2]C(O)CC=C(203) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: [H](8) + C=[C]CC(C)O(204) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: [H](8) + [CH]=CCC(C)O(205) <=> C=CCC(C)O(152) origin: R_Recombination
rxn: C=CCC(C)O(152) <=> C=CO(146) + C=CC(18) origin: Retroene
rxn: C[C]CC(C)O(206) <=> C=CCC(C)O(152) origin: Singlet_Carbene_Intra_Disproportionation
rxn: [CH]CCC(C)O(207) <=> C=CCC(C)O(152) origin: Singlet_Carbene_Intra_Disproportionation
rxn: oxygen(1) + CCC[O](179) <=> CCCOO[O](189) origin: R_Recombination
rxn: [O]O(13) + C[CH]COO(176) <=> oxygen(1) + CCCOO(159) origin: H_Abstraction
rxn: [O]O(13) + CC[CH]OO(58) <=> oxygen(1) + CCCOO(159) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCOO(81) <=> oxygen(1) + CCCOO(159) origin: H_Abstraction
rxn: CCC[O](179) + pentane(2) <=> CCCO(164) + CC[CH]CC(7) origin: H_Abstraction
rxn: CCC[O](179) + pentane(2) <=> CCCO(164) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC[O](179) + pentane(2) <=> CCCO(164) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CC[CH]CC(7) + C[CH]CC(C)O(131) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)O(131) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + C[CH]CC(C)O(131) <=> C=CCC(C)O(152) + pentane(2) origin: Disproportionation
rxn: CCC[O](179) + C[CH]CCC(11) <=> CCCO(164) + CC=CCC(16) origin: Disproportionation
rxn: CCC[O](179) + C[CH]CCC(11) <=> CCCO(164) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]COO(176) + pentane(2) <=> CCCOO(159) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC[CH]OO(58) + pentane(2) <=> CCCOO(159) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH2]CCOO(81) + pentane(2) <=> CCCOO(159) + C[CH]CCC(11) origin: H_Abstraction
rxn: [O]O(13) + CCC[O](179) <=> oxygen(1) + CCCO(164) origin: H_Abstraction
rxn: [O]O(13) + CCC[O](179) <=> CCCOOO(190) origin: R_Recombination
rxn: OO(23) + C[CH]COO(176) <=> [O]O(13) + CCCOO(159) origin: H_Abstraction
rxn: [O]O(13) + CCCOO(159) <=> OO(23) + CC[CH]OO(58) origin: H_Abstraction
rxn: OO(23) + [CH2]CCOO(81) <=> [O]O(13) + CCCOO(159) origin: H_Abstraction
rxn: CCC[O](179) + CC[CH]CC(7) <=> CCCO(164) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]COO(176) + pentane(2) <=> CCCOO(159) + CC[CH]CC(7) origin: H_Abstraction
rxn: CCCOO(159) + CC[CH]CC(7) <=> CC[CH]OO(58) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCOO(81) + pentane(2) <=> CCCOO(159) + CC[CH]CC(7) origin: H_Abstraction
rxn: C[CH]COO(176) + CCCC(C)OO(24) <=> CCCOO(159) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CC[CH]OO(58) + CCCC(C)OO(24) <=> CCCOO(159) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH2]CCOO(81) + CCCC(C)OO(24) <=> CCCOO(159) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C[CH]COO(176) + CCC(CC)OO(27) <=> CCCOO(159) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CC[CH]OO(58) + CCC(CC)OO(27) <=> CCCOO(159) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [CH2]CCOO(81) + CCC(CC)OO(27) <=> CCCOO(159) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCCC(12) <=> C[CH]COO(176) + pentane(2) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCCC(12) <=> CC[CH]OO(58) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCOO(81) + pentane(2) <=> CCCOO(159) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CCC[O](179) + CCCC(C)OO(24) <=> CCCO(164) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CCC[O](179) + CCCC(C)OO(24) <=> CCCO(164) + CCC[C](C)OO(55) origin: H_Abstraction
rxn: CCC[O](179) + CCCC(C)OO(24) <=> CCCO(164) + CC[CH]C(C)OO(32) origin: H_Abstraction
rxn: CCC[O](179) + CCCC(C)OO(24) <=> CCCO(164) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CCC[O](179) + CCCC(C)OO(24) <=> CCCO(164) + [CH2]C(CCC)OO(33) origin: H_Abstraction
rxn: CCC[O](179) + CCCC(C)OO(24) <=> CCCO(164) + [CH2]CCC(C)OO(35) origin: H_Abstraction
rxn: C[CH]CC(C)O(131) + CCCC(C)O[O](20) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCC[C](C)OO(55) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + CCC[C](C)OO(55) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CC[CH]C(C)OO(32) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + CC[CH]C(C)OO(32) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + C[CH]CC(C)OO(34) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + [CH2]C(CCC)OO(33) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + [CH2]C(CCC)OO(33) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + [CH2]CCC(C)OO(35) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + [CH2]CCC(C)OO(35) <=> C=CCC(C)O(152) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](179) + CCC(CC)OO(27) <=> CCCO(164) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CCC[O](179) + CCC(CC)OO(27) <=> CCCO(164) + CC[C](CC)OO(59) origin: H_Abstraction
rxn: CCC[O](179) + CCC(CC)OO(27) <=> CCCO(164) + C[CH]C(CC)OO(37) origin: H_Abstraction
rxn: CCC[O](179) + CCC(CC)OO(27) <=> CCCO(164) + [CH2]CC(CC)OO(38) origin: H_Abstraction
rxn: CCCOO(159) + CCC(CC)OO(27) <=> O(42) + CCCO[O](154) + CCC([O])CC(44) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]CC(C)O(131) + CCC(CC)O[O](22) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CC[C](CC)OO(59) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + CC[C](CC)OO(59) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + C[CH]C(CC)OO(37) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + C[CH]C(CC)OO(37) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + [CH2]CC(CC)OO(38) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + [CH2]CC(CC)OO(38) <=> C=CCC(C)O(152) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]COO(176) + CCCCCOO(78) <=> CCCOO(159) + CCCCCO[O](61) origin: H_Abstraction
rxn: CC[CH]OO(58) + CCCCCOO(78) <=> CCCOO(159) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH2]CCOO(81) + CCCCCOO(78) <=> CCCOO(159) + CCCCCO[O](61) origin: H_Abstraction
rxn: CCC[O](179) + C=CCCC(17) <=> CCCO(164) + C=CC[CH]C(69) origin: H_Abstraction
rxn: CCC[O](179) + C=CCCC(17) <=> CCCO(164) + [CH2]C=CCC(71) origin: H_Abstraction
rxn: CCC[O](179) + C=CCCC(17) <=> CCCO(164) + [CH2]CCC=C(72) origin: H_Abstraction
rxn: CCCO(164) + C=[C]CCC(73) <=> CCC[O](179) + C=CCCC(17) origin: H_Abstraction
rxn: CCCO(164) + [CH]=CCCC(74) <=> CCC[O](179) + C=CCCC(17) origin: H_Abstraction
rxn: C[CH]COO(176) + [CH2]CCCC(12) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: CC[CH]OO(58) + [CH2]CCCC(12) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CCOO(81) + [CH2]CCCC(12) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]COO(176) + C[CH]CCC(11) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: CC[CH]OO(58) + C[CH]CCC(11) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CCOO(81) + C[CH]CCC(11) <=> CCCOO(159) + C=CCCC(17) origin: Disproportionation
rxn: C=CC[CH]C(69) + [CH2]CCC(C)O(132) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=CC[CH]C(69) + C[CH]CC(C)O(131) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH2]C=CCC(71) + [CH2]CCC(C)O(132) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH2]C=CCC(71) + C[CH]CC(C)O(131) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH2]CCC=C(72) + [CH2]CCC(C)O(132) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH2]CCC=C(72) + C[CH]CC(C)O(131) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=[C]CCC(73) + [CH2]CCC(C)O(132) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=[C]CCC(73) + C[CH]CC(C)O(131) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH]=CCCC(74) + [CH2]CCC(C)O(132) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH]=CCCC(74) + C[CH]CC(C)O(131) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=CCC(C)[O](199) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=CC[C](C)O(201) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=C[CH]C(C)O(202) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH2]C(O)CC=C(203) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=[C]CC(C)O(204) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH]=CCC(C)O(205) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=CCC(C)[O](199) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=CC[C](C)O(201) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=C[CH]C(C)O(202) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH2]C(O)CC=C(203) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=[C]CC(C)O(204) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH]=CCC(C)O(205) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCC(C)O(152) origin: Disproportionation
rxn: [O]O(13) + CCCO(164) <=> OO(23) + CCC[O](179) origin: H_Abstraction
rxn: CCC[O](179) + CCCCCOO(78) <=> CCCO(164) + CCCCCO[O](61) origin: H_Abstraction
rxn: CCC[O](179) + CCCCCOO(78) <=> CCCO(164) + CC[CH]CCOO(64) origin: H_Abstraction
rxn: CCC[O](179) + CCCCCOO(78) <=> CCCO(164) + CCC[CH]COO(63) origin: H_Abstraction
rxn: CCC[O](179) + CCCCCOO(78) <=> CCCO(164) + C[CH]CCCOO(65) origin: H_Abstraction
rxn: CCC[O](179) + CCCCCOO(78) <=> CCCO(164) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: CCC[O](179) + CCCCCOO(78) <=> CCCO(164) + [CH2]CCCCOO(66) origin: H_Abstraction
rxn: CCCOO(159) + CCCCCOO(78) <=> O(42) + CCCO[O](154) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]CC(C)O(131) + CCCCCO[O](61) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CC[CH]CCOO(64) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + CC[CH]CCOO(64) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCC[CH]COO(63) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + CCC[CH]COO(63) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + C[CH]CCCOO(65) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + C[CH]CCCOO(65) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCCC[CH]OO(84) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + CCCC[CH]OO(84) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + [CH2]CCCCOO(66) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + [CH2]CCCCOO(66) <=> C=CCC(C)O(152) + CCCCCOO(78) origin: Disproportionation
rxn: C=CC(18) + C[CH]CC(C)OO(34) <=> [CH2]C=C(67) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C=[C]C(171) + CCCC(C)OO(24) <=> C=CC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [CH]=CC(172) + CCCC(C)OO(24) <=> C=CC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C[CH]COO(176) + CCCC(C)OO(24) <=> CCCOO(159) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CC[CH]OO(58) + CCCC(C)OO(24) <=> CCCOO(159) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [CH2]CCOO(81) + CCCC(C)OO(24) <=> CCCOO(159) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C[CH]COO(176) + CC(CC(C)OO)OO(98) <=> CCCOO(159) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: CC[CH]OO(58) + CC(CC(C)OO)OO(98) <=> CCCOO(159) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH2]CCOO(81) + CC(CC(C)OO)OO(98) <=> CCCOO(159) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [OH](25) + CCCO(164) <=> O(42) + CCC[O](179) origin: H_Abstraction
rxn: O(42) + C=CCC(C)O(152) <=> CC(O)CCCO(208) origin: 1,3_Insertion_ROR
rxn: O(42) + C=CCC(C)O(152) <=> CC(O)CC(C)O(209) origin: 1,3_Insertion_ROR
rxn: [OH](25) + C[CH]CC(C)O(131) <=> O(42) + C=CCC(C)O(152) origin: Disproportionation
rxn: CCC[O](179) + CC(=O)CC(C)OO(95) <=> CCCO(164) + CC(=O)CC(C)O[O](110) origin: H_Abstraction
rxn: CCC[O](179) + CC(=O)CC(C)OO(95) <=> CCCO(164) + C[C](CC(C)=O)OO(113) origin: H_Abstraction
rxn: CCC[O](179) + CC(=O)CC(C)OO(95) <=> CCCO(164) + CC([O])=CC(C)OO(115) origin: H_Abstraction
rxn: CCC[O](179) + CC(=O)CC(C)OO(95) <=> CCCO(164) + [CH2]C(CC(C)=O)OO(116) origin: H_Abstraction
rxn: CCC[O](179) + CC(=O)CC(C)OO(95) <=> CCCO(164) + C=C([O])CC(C)OO(118) origin: H_Abstraction
rxn: CCCOO(159) + CC(=O)CC(C)OO(95) <=> O(42) + CCC[O](179) + CC(=O)CC(C)O[O](110) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(159) + CC(=O)CC(C)OO(95) <=> O(42) + CCCO[O](154) + CC(=O)CC(C)[O](108) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCO[O](154) + C[C](O)CC(C)OO(133) <=> CCCOO(159) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]COO(176) + C[C](O)CC(C)OO(133) <=> CCCOO(159) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[CH]OO(58) + C[C](O)CC(C)OO(133) <=> CCCOO(159) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CCOO(81) + C[C](O)CC(C)OO(133) <=> CCCOO(159) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CCCO[O](154) + CC([O])CC(C)OO(99) <=> CCCOO(159) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[CH]COO(176) + CC([O])CC(C)OO(99) <=> CCCOO(159) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[CH]OO(58) + CC([O])CC(C)OO(99) <=> CCCOO(159) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CCOO(81) + CC([O])CC(C)OO(99) <=> CCCOO(159) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](110) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](110) + C[CH]CC(C)O(131) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C](CC(C)=O)OO(113) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C](CC(C)=O)OO(113) + C[CH]CC(C)O(131) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC([O])=CC(C)OO(115) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC([O])=CC(C)OO(115) + C[CH]CC(C)O(131) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(CC(C)=O)OO(116) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(CC(C)=O)OO(116) + C[CH]CC(C)O(131) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C([O])CC(C)OO(118) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C([O])CC(C)OO(118) + C[CH]CC(C)O(131) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=CCC(C)[O](199) + C[C](O)CC(C)OO(133) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=CC[C](C)O(201) + C[C](O)CC(C)OO(133) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C[CH]C(C)O(202) + C[C](O)CC(C)OO(133) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(O)CC=C(203) + C[C](O)CC(C)OO(133) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=[C]CC(C)O(204) + C[C](O)CC(C)OO(133) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH]=CCC(C)O(205) + C[C](O)CC(C)OO(133) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=CCC(C)[O](199) + CC([O])CC(C)OO(99) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=CC[C](C)O(201) + CC([O])CC(C)OO(99) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C[CH]C(C)O(202) + CC([O])CC(C)OO(99) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(O)CC=C(203) + CC([O])CC(C)OO(99) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=[C]CC(C)O(204) + CC([O])CC(C)OO(99) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH]=CCC(C)O(205) + CC([O])CC(C)OO(99) <=> C=CCC(C)O(152) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CCC[O](179) + CC(CC(C)OO)OO(98) <=> CCCO(164) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: CCC[O](179) + CC(CC(C)OO)OO(98) <=> CCCO(164) + C[C](CC(C)OO)OO(123) origin: H_Abstraction
rxn: CCC[O](179) + CC(CC(C)OO)OO(98) <=> CCCO(164) + CC([CH]C(C)OO)OO(96) origin: H_Abstraction
rxn: CCC[O](179) + CC(CC(C)OO)OO(98) <=> CCCO(164) + [CH2]C(CC(C)OO)OO(97) origin: H_Abstraction
rxn: CCCOO(159) + CC(CC(C)OO)OO(98) <=> O(42) + CCCO[O](154) + CC([O])CC(C)OO(99) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]CC(C)O(131) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + C[C](CC(C)OO)OO(123) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + C[C](CC(C)OO)OO(123) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CC([CH]C(C)OO)OO(96) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + CC([CH]C(C)OO)OO(96) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + [CH2]C(CC(C)OO)OO(97) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[CH]CC(C)O(131) + [CH2]C(CC(C)OO)OO(97) <=> C=CCC(C)O(152) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + CCCOO(159) <=> C[CH]COO(176) + CCC(156) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCOO(159) <=> CC[CH]OO(58) + CCC(156) origin: H_Abstraction
rxn: [CH2]CCOO(81) + CCC(156) <=> [CH2]CC(5) + CCCOO(159) origin: H_Abstraction
rxn: CC=O(126) + CCC[O](179) <=> C=C[O](148) + CCCO(164) origin: H_Abstraction
rxn: CC=O(126) + CCC[O](179) <=> C[C]=O(114) + CCCO(164) origin: H_Abstraction
rxn: CC=O(126) + CCC[O](179) <=> C[CH]OOCCC(210) origin: R_Addition_MultipleBond
rxn: CC=O(126) + CCC[O](179) <=> CCCOC(C)[O](211) origin: R_Addition_MultipleBond
rxn: C[CH]O(157) + CCCO[O](154) <=> CC=O(126) + CCCOO(159) origin: Disproportionation
rxn: C[CH]O(157) + C[CH]COO(176) <=> CC=O(126) + CCCOO(159) origin: Disproportionation
rxn: C[CH]O(157) + CC[CH]OO(58) <=> CC=O(126) + CCCOO(159) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]CCOO(81) <=> CC=O(126) + CCCOO(159) origin: Disproportionation
rxn: CC[O](158) + CCCO[O](154) <=> CC=O(126) + CCCOO(159) origin: Disproportionation
rxn: CC[O](158) + C[CH]COO(176) <=> CC=O(126) + CCCOO(159) origin: Disproportionation
rxn: CC[O](158) + CC[CH]OO(58) <=> CC=O(126) + CCCOO(159) origin: Disproportionation
rxn: CC[O](158) + [CH2]CCOO(81) <=> CC=O(126) + CCCOO(159) origin: Disproportionation
rxn: C=C[O](148) + [CH2]CCC(C)O(132) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C=C[O](148) + C[CH]CC(C)O(131) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[C]=O(114) + [CH2]CCC(C)O(132) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[C]=O(114) + C[CH]CC(C)O(131) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]O(157) + C=CCC(C)[O](199) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]O(157) + C=CC[C](C)O(201) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]O(157) + C=C[CH]C(C)O(202) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]C(O)CC=C(203) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]O(157) + C=[C]CC(C)O(204) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]O(157) + [CH]=CCC(C)O(205) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: CC[O](158) + C=CCC(C)[O](199) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: CC[O](158) + C=CC[C](C)O(201) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: CC[O](158) + C=C[CH]C(C)O(202) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: CC[O](158) + [CH2]C(O)CC=C(203) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: CC[O](158) + C=[C]CC(C)O(204) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: CC[O](158) + [CH]=CCC(C)O(205) <=> CC=O(126) + C=CCC(C)O(152) origin: Disproportionation
rxn: CCCOO(159) + [CH2]CCC(C)O(132) <=> CCCO[O](154) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCC(C)O(132) <=> C[CH]COO(176) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCOO(159) + [CH2]CCC(C)O(132) <=> CC[CH]OO(58) + CCCC(C)O(46) origin: H_Abstraction
rxn: [CH2]CCOO(81) + CCCC(C)O(46) <=> CCCOO(159) + [CH2]CCC(C)O(132) origin: H_Abstraction
rxn: C=CC(18) + CCC[O](179) <=> [CH2]C=C(67) + CCCO(164) origin: H_Abstraction
rxn: C=[C]C(171) + CCCO(164) <=> C=CC(18) + CCC[O](179) origin: H_Abstraction
rxn: [CH]=CC(172) + CCCO(164) <=> C=CC(18) + CCC[O](179) origin: H_Abstraction
rxn: [CH2]CC(5) + C[CH]COO(176) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]OO(58) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCOO(81) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: C[CH]C(144) + CCCO[O](154) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: C[CH]C(144) + C[CH]COO(176) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: C[CH]C(144) + CC[CH]OO(58) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: C[CH]C(144) + [CH2]CCOO(81) <=> C=CC(18) + CCCOO(159) origin: Disproportionation
rxn: C[CH]C(144) + CCCO(164) <=> CCC[O](179) + CCC(156) origin: H_Abstraction
rxn: CCC[O](179) + CCC(156) <=> [CH2]CC(5) + CCCO(164) origin: H_Abstraction
rxn: C[CH]C(144) + [CH2]CCC(C)O(132) <=> CCC(156) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]C(144) + C[CH]CC(C)O(131) <=> CCC(156) + C=CCC(C)O(152) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CC(C)O(131) <=> CCC(156) + C=CCC(C)O(152) origin: Disproportionation
rxn: C[CH]COO(176) + CCCOO(159) <=> CCCO[O](154) + CCCOO(159) origin: H_Abstraction
rxn: CC[CH]OO(58) + CCCOO(159) <=> CCCO[O](154) + CCCOO(159) origin: H_Abstraction
rxn: [CH2]CCOO(81) + CCCOO(159) <=> CCCO[O](154) + CCCOO(159) origin: H_Abstraction
rxn: CCC[O](179) + CCC[O](179) <=> CCC=O(180) + CCCO(164) origin: Disproportionation
rxn: CCC[O](179) + CCCOO(159) <=> CCCO[O](154) + CCCO(164) origin: H_Abstraction
rxn: CCC[O](179) + CCCOO(159) <=> C[CH]COO(176) + CCCO(164) origin: H_Abstraction
rxn: CCC[O](179) + CCCOO(159) <=> CC[CH]OO(58) + CCCO(164) origin: H_Abstraction
rxn: CCC[O](179) + CCCOO(159) <=> [CH2]CCOO(81) + CCCO(164) origin: H_Abstraction
rxn: CCCC(C)OO[O](48) + CCCCCOO[O](139) <=> oxygen(1) + CCCC(C)O[O](20) + CCCCCO[O](61) origin: Peroxyl_Disproportionation
rxn: CCCOO[O](189) + CC(CC(C)OO)O[O](91) <=> oxygen(1) + CCCOO(159) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: CCO[O](170) + CCCOO[O](189) <=> oxygen(1) + CC=O(126) + CCCOO(159) origin: Peroxyl_Termination
rxn: [C-]#[O+](102) + CC(175) <=> CCC=O(180) origin: 1,2_Insertion_CO
rxn: [CH2](3) + CC=O(126) <=> CCC=O(180) origin: 1,2_Insertion_carbene
rxn: C=COC(212) <=> CCC=O(180) origin: 1,3_sigmatropic_rearrangement
rxn: CC=CO(213) <=> CCC=O(180) origin: Ketoenol
rxn: [CH3](10) + C=C[O](148) <=> CCC=O(180) origin: R_Recombination
rxn: [CH]=O(147) + C[CH2](6) <=> CCC=O(180) origin: R_Recombination
rxn: [H](8) + CC=C[O](214) <=> CCC=O(180) origin: R_Recombination
rxn: [H](8) + [CH2]CC=O(215) <=> CCC=O(180) origin: R_Recombination
rxn: [H](8) + CC[C]=O(216) <=> CCC=O(180) origin: R_Recombination
rxn: [H][H](217) + [C-]#[O+](102) <=> C=O(191) origin: 1,2_Insertion_CO
rxn: [H](8) + [CH]=O(147) <=> C=O(191) origin: R_Recombination
rxn: [H](8) + C=C(50) <=> C[CH2](6) origin: R_Addition_MultipleBond
rxn: [O]O(13) + CC=C[O](214) <=> oxygen(1) + CCC=O(180) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CC=O(215) <=> oxygen(1) + CCC=O(180) origin: H_Abstraction
rxn: oxygen(1) + CCC=O(180) <=> [O]O(13) + CC[C]=O(216) origin: H_Abstraction
rxn: oxygen(1) + C=O(191) <=> [O]O(13) + [CH]=O(147) origin: H_Abstraction
rxn: oxygen(1) + C[CH2](6) <=> [O]O(13) + C=C(50) origin: Disproportionation
rxn: CCO[O](170) <=> oxygen(1) + C[CH2](6) origin: R_Recombination
rxn: CC[CH]O(192) + CC[CH]CC(7) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: CC[CH]O(192) + C[CH]CCC(11) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]CCCC(12) <=> CCC=O(180) + pentane(2) origin: Disproportionation
rxn: [CH2]O(218) + CC[CH]CC(7) <=> C=O(191) + pentane(2) origin: Disproportionation
rxn: C[O](219) + CC[CH]CC(7) <=> C=O(191) + pentane(2) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]CCC(11) <=> C=O(191) + pentane(2) origin: Disproportionation
rxn: C[O](219) + C[CH]CCC(11) <=> C=O(191) + pentane(2) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CCCC(12) <=> C=O(191) + pentane(2) origin: Disproportionation
rxn: C[O](219) + [CH2]CCCC(12) <=> C=O(191) + pentane(2) origin: Disproportionation
rxn: C[CH2](6) + pentane(2) <=> CC(175) + CC[CH]CC(7) origin: H_Abstraction
rxn: C[CH2](6) + pentane(2) <=> CC(175) + C[CH]CCC(11) origin: H_Abstraction
rxn: C[CH2](6) + pentane(2) <=> CC(175) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CCC=O(180) + C[CH]CCC(11) <=> CC=C[O](214) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC=O(215) + pentane(2) <=> CCC=O(180) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC=O(180) + C[CH]CCC(11) <=> CC[C]=O(216) + pentane(2) origin: H_Abstraction
rxn: C=O(191) + C[CH]CCC(11) <=> [CH]=O(147) + pentane(2) origin: H_Abstraction
rxn: C[CH2](6) + C[CH]CCC(11) <=> C=C(50) + pentane(2) origin: Disproportionation
rxn: C[CH2](6) + C[CH]CCC(11) <=> CC(175) + CC=CCC(16) origin: Disproportionation
rxn: C[CH2](6) + C[CH]CCC(11) <=> CC(175) + C=CCCC(17) origin: Disproportionation
rxn: oxygen(1) + CC[CH]O(192) <=> [O]O(13) + CCC=O(180) origin: Disproportionation
rxn: CCC(O)O[O](220) <=> [O]O(13) + CCC=O(180) origin: HO2_Elimination_from_PeroxyRadical
rxn: OO(23) + CC=C[O](214) <=> [O]O(13) + CCC=O(180) origin: H_Abstraction
rxn: OO(23) + [CH2]CC=O(215) <=> [O]O(13) + CCC=O(180) origin: H_Abstraction
rxn: OO(23) + CC[C]=O(216) <=> [O]O(13) + CCC=O(180) origin: H_Abstraction
rxn: [O]O(13) + CCC=O(180) <=> CC[CH]OOO(221) origin: R_Addition_MultipleBond
rxn: [O]O(13) + CCC=O(180) <=> CCC([O])OO(222) origin: R_Addition_MultipleBond
rxn: oxygen(1) + [CH2]O(218) <=> [O]O(13) + C=O(191) origin: Disproportionation
rxn: oxygen(1) + C[O](219) <=> [O]O(13) + C=O(191) origin: Disproportionation
rxn: [O]OCO(223) <=> [O]O(13) + C=O(191) origin: HO2_Elimination_from_PeroxyRadical
rxn: [O]O(13) + C=O(191) <=> OO(23) + [CH]=O(147) origin: H_Abstraction
rxn: [O]O(13) + C=O(191) <=> [CH2]OOO(224) origin: R_Addition_MultipleBond
rxn: [O]O(13) + C=O(191) <=> [O]COO(225) origin: R_Addition_MultipleBond
rxn: [O]O(13) + C[CH2](6) <=> OO(23) + C=C(50) origin: Disproportionation
rxn: oxygen(1) + CC(175) <=> [O]O(13) + C[CH2](6) origin: H_Abstraction
rxn: [O]O(13) + C[CH2](6) <=> CCOO(195) origin: R_Recombination
rxn: CCC=O(180) + CC[CH]CC(7) <=> CC=C[O](214) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC=O(215) + pentane(2) <=> CCC=O(180) + CC[CH]CC(7) origin: H_Abstraction
rxn: CCC=O(180) + CC[CH]CC(7) <=> CC[C]=O(216) + pentane(2) origin: H_Abstraction
rxn: C=O(191) + CC[CH]CC(7) <=> [CH]=O(147) + pentane(2) origin: H_Abstraction
rxn: C[CH2](6) + CC[CH]CC(7) <=> C=C(50) + pentane(2) origin: Disproportionation
rxn: C[CH2](6) + CC[CH]CC(7) <=> CC(175) + CC=CCC(16) origin: Disproportionation
rxn: CC=C[O](214) + CCCC(C)OO(24) <=> CCC=O(180) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH2]CC=O(215) + CCCC(C)OO(24) <=> CCC=O(180) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CC[C]=O(216) + CCCC(C)OO(24) <=> CCC=O(180) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C=O(191) + CCCC(C)O[O](20) <=> [CH]=O(147) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH2](6) + CCCC(C)O[O](20) <=> C=C(50) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC=C[O](214) + CCC(CC)OO(27) <=> CCC=O(180) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [CH2]CC=O(215) + CCC(CC)OO(27) <=> CCC=O(180) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CC[C]=O(216) + CCC(CC)OO(27) <=> CCC=O(180) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=O(191) + CCC(CC)O[O](22) <=> [CH]=O(147) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH2](6) + CCC(CC)O[O](22) <=> C=C(50) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC=O(180) + [CH2]CCCC(12) <=> CC=C[O](214) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC=O(215) + pentane(2) <=> CCC=O(180) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CCC=O(180) + [CH2]CCCC(12) <=> CC[C]=O(216) + pentane(2) origin: H_Abstraction
rxn: C=O(191) + [CH2]CCCC(12) <=> [CH]=O(147) + pentane(2) origin: H_Abstraction
rxn: C[CH2](6) + [CH2]CCCC(12) <=> C=C(50) + pentane(2) origin: Disproportionation
rxn: C[CH2](6) + [CH2]CCCC(12) <=> CC(175) + C=CCCC(17) origin: Disproportionation
rxn: CC[CH]O(192) + CCCC(C)O[O](20) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]O(192) + CCC[C](C)OO(55) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](179) + CCC[C](C)OO(55) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]O(192) + CC[CH]C(C)OO(32) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](179) + CC[CH]C(C)OO(32) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]O(192) + C[CH]CC(C)OO(34) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]C(CCC)OO(33) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](179) + [CH2]C(CCC)OO(33) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]CCC(C)OO(35) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](179) + [CH2]CCC(C)OO(35) <=> CCC=O(180) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + CCCC(C)O[O](20) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + CCCC(C)O[O](20) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + CCC[C](C)OO(55) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + CCC[C](C)OO(55) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + CC[CH]C(C)OO(32) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + CC[CH]C(C)OO(32) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]CC(C)OO(34) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + C[CH]CC(C)OO(34) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]C(CCC)OO(33) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + [CH2]C(CCC)OO(33) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CCC(C)OO(35) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + [CH2]CCC(C)OO(35) <=> C=O(191) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC(175) + CCCC(C)O[O](20) <=> C[CH2](6) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH2](6) + CCCC(C)OO(24) <=> CC(175) + CCC[C](C)OO(55) origin: H_Abstraction
rxn: C[CH2](6) + CCCC(C)OO(24) <=> CC(175) + CC[CH]C(C)OO(32) origin: H_Abstraction
rxn: C[CH2](6) + CCCC(C)OO(24) <=> CC(175) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CC(175) + [CH2]C(CCC)OO(33) <=> C[CH2](6) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC(175) + [CH2]CCC(C)OO(35) <=> C[CH2](6) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[CH]O(192) + CCC(CC)O[O](22) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]O(192) + CC[C](CC)OO(59) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC[O](179) + CC[C](CC)OO(59) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]O(192) + C[CH]C(CC)OO(37) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC[O](179) + C[CH]C(CC)OO(37) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]CC(CC)OO(38) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC[O](179) + [CH2]CC(CC)OO(38) <=> CCC=O(180) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]O(218) + CCC(CC)O[O](22) <=> C=O(191) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[O](219) + CCC(CC)O[O](22) <=> C=O(191) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]O(218) + CC[C](CC)OO(59) <=> C=O(191) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[O](219) + CC[C](CC)OO(59) <=> C=O(191) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]C(CC)OO(37) <=> C=O(191) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[O](219) + C[CH]C(CC)OO(37) <=> C=O(191) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CC(CC)OO(38) <=> C=O(191) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[O](219) + [CH2]CC(CC)OO(38) <=> C=O(191) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC(175) + CCC(CC)O[O](22) <=> C[CH2](6) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH2](6) + CCC(CC)OO(27) <=> CC(175) + CC[C](CC)OO(59) origin: H_Abstraction
rxn: C[CH2](6) + CCC(CC)OO(27) <=> CC(175) + C[CH]C(CC)OO(37) origin: H_Abstraction
rxn: C[CH2](6) + CCC(CC)OO(27) <=> CC(175) + [CH2]CC(CC)OO(38) origin: H_Abstraction
rxn: CC=C[O](214) + CCCCCOO(78) <=> CCC=O(180) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH2]CC=O(215) + CCCCCOO(78) <=> CCC=O(180) + CCCCCO[O](61) origin: H_Abstraction
rxn: CC[C]=O(216) + CCCCCOO(78) <=> CCC=O(180) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=O(191) + CCCCCO[O](61) <=> [CH]=O(147) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH2](6) + CCCCCO[O](61) <=> C=C(50) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]O(192) + C=CC[CH]C(69) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CCC[O](179) + C=CC[CH]C(69) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]C=CCC(71) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CCC[O](179) + [CH2]C=CCC(71) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]CCC=C(72) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CCC[O](179) + [CH2]CCC=C(72) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CC[CH]O(192) + C=[C]CCC(73) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CCC[O](179) + C=[C]CCC(73) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CC[CH]O(192) + [CH]=CCCC(74) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CCC[O](179) + [CH]=CCCC(74) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CC=C[O](214) + [CH2]CCCC(12) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CC=O(215) + [CH2]CCCC(12) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CC[C]=O(216) + [CH2]CCCC(12) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CC=C[O](214) + C[CH]CCC(11) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CC=O(215) + C[CH]CCC(11) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: CC[C]=O(216) + C[CH]CCC(11) <=> CCC=O(180) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]O(218) + C=CC[CH]C(69) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: C[O](219) + C=CC[CH]C(69) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]C=CCC(71) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: C[O](219) + [CH2]C=CCC(71) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CCC=C(72) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: C[O](219) + [CH2]CCC=C(72) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]O(218) + C=[C]CCC(73) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: C[O](219) + C=[C]CCC(73) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]O(218) + [CH]=CCCC(74) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: C[O](219) + [CH]=CCCC(74) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: [CH]=O(147) + [CH2]CCCC(12) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: [CH]=O(147) + C[CH]CCC(11) <=> C=O(191) + C=CCCC(17) origin: Disproportionation
rxn: C[CH2](6) + C=CCCC(17) <=> CC(175) + C=CC[CH]C(69) origin: H_Abstraction
rxn: CC(175) + [CH2]C=CCC(71) <=> C[CH2](6) + C=CCCC(17) origin: H_Abstraction
rxn: CC(175) + [CH2]CCC=C(72) <=> C[CH2](6) + C=CCCC(17) origin: H_Abstraction
rxn: C[CH2](6) + C=CCCC(17) <=> CC(175) + C=[C]CCC(73) origin: H_Abstraction
rxn: C[CH2](6) + C=CCCC(17) <=> CC(175) + [CH]=CCCC(74) origin: H_Abstraction
rxn: [O]O(13) + CC[CH]O(192) <=> OO(23) + CCC=O(180) origin: Disproportionation
rxn: [O]O(13) + [CH2]O(218) <=> OO(23) + C=O(191) origin: Disproportionation
rxn: [O]O(13) + C[O](219) <=> OO(23) + C=O(191) origin: Disproportionation
rxn: [O]O(13) + CC(175) <=> OO(23) + C[CH2](6) origin: H_Abstraction
rxn: CC[CH]O(192) + CCCCCO[O](61) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]O(192) + CC[CH]CCOO(64) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[O](179) + CC[CH]CCOO(64) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]O(192) + CCC[CH]COO(63) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[O](179) + CCC[CH]COO(63) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]O(192) + C[CH]CCCOO(65) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[O](179) + C[CH]CCCOO(65) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]O(192) + CCCC[CH]OO(84) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[O](179) + CCCC[CH]OO(84) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]CCCCOO(66) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[O](179) + [CH2]CCCCOO(66) <=> CCC=O(180) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]O(218) + CCCCCO[O](61) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: C[O](219) + CCCCCO[O](61) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]O(218) + CC[CH]CCOO(64) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: C[O](219) + CC[CH]CCOO(64) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]O(218) + CCC[CH]COO(63) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: C[O](219) + CCC[CH]COO(63) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]CCCOO(65) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: C[O](219) + C[CH]CCCOO(65) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]O(218) + CCCC[CH]OO(84) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: C[O](219) + CCCC[CH]OO(84) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CCCCOO(66) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: C[O](219) + [CH2]CCCCOO(66) <=> C=O(191) + CCCCCOO(78) origin: Disproportionation
rxn: CC(175) + CCCCCO[O](61) <=> C[CH2](6) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH2](6) + CCCCCOO(78) <=> CC(175) + CC[CH]CCOO(64) origin: H_Abstraction
rxn: C[CH2](6) + CCCCCOO(78) <=> CC(175) + CCC[CH]COO(63) origin: H_Abstraction
rxn: C[CH2](6) + CCCCCOO(78) <=> CC(175) + C[CH]CCCOO(65) origin: H_Abstraction
rxn: C[CH2](6) + CCCCCOO(78) <=> CC(175) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: CC(175) + [CH2]CCCCOO(66) <=> C[CH2](6) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC=O(180) + C[CH]CC(C)OO(34) <=> CC=C[O](214) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CC=O(215) + CCCC(C)OO(24) <=> CCC=O(180) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: CCC=O(180) + C[CH]CC(C)OO(34) <=> CC[C]=O(216) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH2](6) + C[CH]CC(C)OO(34) <=> C=C(50) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH2](6) + C[CH]CC(C)OO(34) <=> CC(175) + CC=CC(C)OO(88) origin: Disproportionation
rxn: C[CH2](6) + C[CH]CC(C)OO(34) <=> CC(175) + C=CCC(C)OO(89) origin: Disproportionation
rxn: CC=C[O](214) + CC(CC(C)OO)OO(98) <=> CCC=O(180) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH2]CC=O(215) + CC(CC(C)OO)OO(98) <=> CCC=O(180) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: CC[C]=O(216) + CC(CC(C)OO)OO(98) <=> CCC=O(180) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: [CH]=O(147) + CC(CC(C)OO)OO(98) <=> C=O(191) + CC(CC(C)OO)O[O](91) origin: H_Abstraction
rxn: C[CH2](6) + CC(CC(C)OO)O[O](91) <=> C=C(50) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [OH](25) + CC[CH]O(192) <=> O(42) + CCC=O(180) origin: Disproportionation
rxn: [OH](25) + [CH2]O(218) <=> O(42) + C=O(191) origin: Disproportionation
rxn: [OH](25) + C[O](219) <=> O(42) + C=O(191) origin: Disproportionation
rxn: [OH](25) + CC(175) <=> O(42) + C[CH2](6) origin: H_Abstraction
rxn: CC[CH]O(192) + CC(=O)CC(C)O[O](110) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CCC[O](179) + CC(=O)CC(C)O[O](110) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[CH]O(192) + C[C](CC(C)=O)OO(113) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CCC[O](179) + C[C](CC(C)=O)OO(113) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[CH]O(192) + CC([O])=CC(C)OO(115) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CCC[O](179) + CC([O])=CC(C)OO(115) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]C(CC(C)=O)OO(116) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CCC[O](179) + [CH2]C(CC(C)=O)OO(116) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[CH]O(192) + C=C([O])CC(C)OO(118) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CCC[O](179) + C=C([O])CC(C)OO(118) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC=C[O](214) + C[C](O)CC(C)OO(133) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CC=O(215) + C[C](O)CC(C)OO(133) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[C]=O(216) + C[C](O)CC(C)OO(133) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC=C[O](214) + CC([O])CC(C)OO(99) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]CC=O(215) + CC([O])CC(C)OO(99) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC[C]=O(216) + CC([O])CC(C)OO(99) <=> CCC=O(180) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]O(218) + CC(=O)CC(C)O[O](110) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[O](219) + CC(=O)CC(C)O[O](110) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]O(218) + C[C](CC(C)=O)OO(113) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[O](219) + C[C](CC(C)=O)OO(113) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]O(218) + CC([O])=CC(C)OO(115) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[O](219) + CC([O])=CC(C)OO(115) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]C(CC(C)=O)OO(116) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[O](219) + [CH2]C(CC(C)=O)OO(116) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]O(218) + C=C([O])CC(C)OO(118) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[O](219) + C=C([O])CC(C)OO(118) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH]=O(147) + C[C](O)CC(C)OO(133) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH]=O(147) + CC([O])CC(C)OO(99) <=> C=O(191) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(175) + CC(=O)CC(C)O[O](110) <=> C[CH2](6) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: C[CH2](6) + CC(=O)CC(C)OO(95) <=> CC(175) + C[C](CC(C)=O)OO(113) origin: H_Abstraction
rxn: C[CH2](6) + CC(=O)CC(C)OO(95) <=> CC(175) + CC([O])=CC(C)OO(115) origin: H_Abstraction
rxn: CC(175) + [CH2]C(CC(C)=O)OO(116) <=> C[CH2](6) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: C[CH2](6) + CC(=O)CC(C)OO(95) <=> CC(175) + C=C([O])CC(C)OO(118) origin: H_Abstraction
rxn: CC[CH]O(192) + CC(CC(C)OO)O[O](91) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC[CH]O(192) + C[C](CC(C)OO)OO(123) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CCC[O](179) + C[C](CC(C)OO)OO(123) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC[CH]O(192) + CC([CH]C(C)OO)OO(96) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CCC[O](179) + CC([CH]C(C)OO)OO(96) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]C(CC(C)OO)OO(97) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CCC[O](179) + [CH2]C(CC(C)OO)OO(97) <=> CCC=O(180) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]O(218) + CC(CC(C)OO)O[O](91) <=> C=O(191) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[O](219) + CC(CC(C)OO)O[O](91) <=> C=O(191) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]O(218) + C[C](CC(C)OO)OO(123) <=> C=O(191) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[O](219) + C[C](CC(C)OO)OO(123) <=> C=O(191) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]O(218) + CC([CH]C(C)OO)OO(96) <=> C=O(191) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[O](219) + CC([CH]C(C)OO)OO(96) <=> C=O(191) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]C(CC(C)OO)OO(97) <=> C=O(191) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C[O](219) + [CH2]C(CC(C)OO)OO(97) <=> C=O(191) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: CC(175) + CC(CC(C)OO)O[O](91) <=> C[CH2](6) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: C[CH2](6) + CC(CC(C)OO)OO(98) <=> CC(175) + C[C](CC(C)OO)OO(123) origin: H_Abstraction
rxn: C[CH2](6) + CC(CC(C)OO)OO(98) <=> CC(175) + CC([CH]C(C)OO)OO(96) origin: H_Abstraction
rxn: CC(175) + [CH2]C(CC(C)OO)OO(97) <=> C[CH2](6) + CC(CC(C)OO)OO(98) origin: H_Abstraction
rxn: CC=O(126) + CCC=O(180) <=> CCC1OOC1C(226) origin: 2+2_cycloaddition
rxn: C=C[O](148) + CC[CH]O(192) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: C=C[O](148) + CCC[O](179) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: C[C]=O(114) + CC[CH]O(192) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: C[C]=O(114) + CCC[O](179) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: C[CH]O(157) + CC=C[O](214) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: C[CH]O(157) + [CH2]CC=O(215) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: C[CH]O(157) + CC[C]=O(216) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: CC[O](158) + CC=C[O](214) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: CC[O](158) + [CH2]CC=O(215) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: CC[O](158) + CC[C]=O(216) <=> CC=O(126) + CCC=O(180) origin: Disproportionation
rxn: C=COOCCC(227) <=> CC=O(126) + CCC=O(180) origin: Retroene
rxn: C=COC(O)CC(228) <=> CC=O(126) + CCC=O(180) origin: Retroene
rxn: CC=COOCC(229) <=> CC=O(126) + CCC=O(180) origin: Retroene
rxn: CC=COC(C)O(230) <=> CC=O(126) + CCC=O(180) origin: Retroene
rxn: C=O(191) + CC=O(126) <=> CC1COO1(231) origin: 2+2_cycloaddition
rxn: [CH2]O(218) + C=C[O](148) <=> C=O(191) + CC=O(126) origin: Disproportionation
rxn: C[O](219) + C=C[O](148) <=> C=O(191) + CC=O(126) origin: Disproportionation
rxn: [CH2]O(218) + C[C]=O(114) <=> C=O(191) + CC=O(126) origin: Disproportionation
rxn: C[O](219) + C[C]=O(114) <=> C=O(191) + CC=O(126) origin: Disproportionation
rxn: [CH]=O(147) + C[CH]O(157) <=> C=O(191) + CC=O(126) origin: Disproportionation
rxn: [CH]=O(147) + CC[O](158) <=> C=O(191) + CC=O(126) origin: Disproportionation
rxn: C=COOC(232) <=> C=O(191) + CC=O(126) origin: Retroene
rxn: C=COCO(233) <=> C=O(191) + CC=O(126) origin: Retroene
rxn: CC=O(126) + C[CH2](6) <=> C=C[O](148) + CC(175) origin: H_Abstraction
rxn: C[C]=O(114) + CC(175) <=> CC=O(126) + C[CH2](6) origin: H_Abstraction
rxn: CC=O(126) + C[CH2](6) <=> C[CH]OCC(234) origin: R_Addition_MultipleBond
rxn: CC=O(126) + C[CH2](6) <=> CCC(C)[O](125) origin: R_Addition_MultipleBond
rxn: [CH2]C=C(67) + CC[CH]O(192) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: [CH2]C=C(67) + CCC[O](179) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: C=[C]C(171) + CC[CH]O(192) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: C=[C]C(171) + CCC[O](179) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: [CH]=CC(172) + CC[CH]O(192) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: [CH]=CC(172) + CCC[O](179) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: CC=C[O](214) + [CH2]CC(5) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: [CH2]CC=O(215) + [CH2]CC(5) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: CC[C]=O(216) + [CH2]CC(5) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: CC=C[O](214) + C[CH]C(144) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: [CH2]CC=O(215) + C[CH]C(144) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: CC[C]=O(216) + C[CH]C(144) <=> C=CC(18) + CCC=O(180) origin: Disproportionation
rxn: C=O(191) + C=CC(18) <=> CC1CCO1(235) origin: 2+2_cycloaddition
rxn: C=O(191) + C=CC(18) <=> CC1COC1(236) origin: 2+2_cycloaddition
rxn: [CH2]O(218) + [CH2]C=C(67) <=> C=O(191) + C=CC(18) origin: Disproportionation
rxn: C[O](219) + [CH2]C=C(67) <=> C=O(191) + C=CC(18) origin: Disproportionation
rxn: [CH2]O(218) + C=[C]C(171) <=> C=O(191) + C=CC(18) origin: Disproportionation
rxn: C[O](219) + C=[C]C(171) <=> C=O(191) + C=CC(18) origin: Disproportionation
rxn: [CH2]O(218) + [CH]=CC(172) <=> C=O(191) + C=CC(18) origin: Disproportionation
rxn: C[O](219) + [CH]=CC(172) <=> C=O(191) + C=CC(18) origin: Disproportionation
rxn: [CH]=O(147) + [CH2]CC(5) <=> C=O(191) + C=CC(18) origin: Disproportionation
rxn: [CH]=O(147) + C[CH]C(144) <=> C=O(191) + C=CC(18) origin: Disproportionation
rxn: C=CCOC(237) <=> C=O(191) + C=CC(18) origin: Retroene
rxn: C=CCCO(196) <=> C=O(191) + C=CC(18) origin: Retroene
rxn: CC(175) + [CH2]C=C(67) <=> C[CH2](6) + C=CC(18) origin: H_Abstraction
rxn: C[CH2](6) + C=CC(18) <=> CC(175) + C=[C]C(171) origin: H_Abstraction
rxn: C[CH2](6) + C=CC(18) <=> CC(175) + [CH]=CC(172) origin: H_Abstraction
rxn: C[CH2](6) + C=CC(18) <=> [CH2]C(C)CC(15) origin: R_Addition_MultipleBond
rxn: C[CH]C(144) + CC[CH]O(192) <=> CCC=O(180) + CCC(156) origin: Disproportionation
rxn: C[CH]C(144) + CCC[O](179) <=> CCC=O(180) + CCC(156) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]O(192) <=> CCC=O(180) + CCC(156) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]C(144) <=> C=O(191) + CCC(156) origin: Disproportionation
rxn: C[O](219) + C[CH]C(144) <=> C=O(191) + CCC(156) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CC(5) <=> C=O(191) + CCC(156) origin: Disproportionation
rxn: C[O](219) + [CH2]CC(5) <=> C=O(191) + CCC(156) origin: Disproportionation
rxn: CC(175) + C[CH]C(144) <=> C[CH2](6) + CCC(156) origin: H_Abstraction
rxn: C[CH2](6) + CCC(156) <=> CC(175) + [CH2]CC(5) origin: H_Abstraction
rxn: CC=C[O](214) + CCCOO(159) <=> CCC=O(180) + CCCO[O](154) origin: H_Abstraction
rxn: [CH2]CC=O(215) + CCCOO(159) <=> CCC=O(180) + CCCO[O](154) origin: H_Abstraction
rxn: CC[C]=O(216) + CCCOO(159) <=> CCC=O(180) + CCCO[O](154) origin: H_Abstraction
rxn: C[CH2](6) + CCCO[O](154) <=> C=C(50) + CCCOO(159) origin: Disproportionation
rxn: C[CH2](6) + CCCO[O](154) <=> CCCOOCC(238) origin: R_Recombination
rxn: CC[CH]O(192) + CCCO[O](154) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
rxn: CC[CH]O(192) + C[CH]COO(176) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
rxn: CCC[O](179) + C[CH]COO(176) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
rxn: CC[CH]O(192) + CC[CH]OO(58) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
rxn: CCC[O](179) + CC[CH]OO(58) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
rxn: CC[CH]O(192) + [CH2]CCOO(81) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
rxn: CCC[O](179) + [CH2]CCOO(81) <=> CCC=O(180) + CCCOO(159) origin: Disproportionation
rxn: [CH2]O(218) + CCCO[O](154) <=> C=O(191) + CCCOO(159) origin: Disproportionation
rxn: C[O](219) + CCCO[O](154) <=> C=O(191) + CCCOO(159) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]COO(176) <=> C=O(191) + CCCOO(159) origin: Disproportionation
rxn: C[O](219) + C[CH]COO(176) <=> C=O(191) + CCCOO(159) origin: Disproportionation
rxn: [CH2]O(218) + CC[CH]OO(58) <=> C=O(191) + CCCOO(159) origin: Disproportionation
rxn: C[O](219) + CC[CH]OO(58) <=> C=O(191) + CCCOO(159) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CCOO(81) <=> C=O(191) + CCCOO(159) origin: Disproportionation
rxn: C[O](219) + [CH2]CCOO(81) <=> C=O(191) + CCCOO(159) origin: Disproportionation
rxn: CC(175) + CCCO[O](154) <=> C[CH2](6) + CCCOO(159) origin: H_Abstraction
rxn: C[CH2](6) + CCCOO(159) <=> CC(175) + C[CH]COO(176) origin: H_Abstraction
rxn: C[CH2](6) + CCCOO(159) <=> CC(175) + CC[CH]OO(58) origin: H_Abstraction
rxn: CC(175) + [CH2]CCOO(81) <=> C[CH2](6) + CCCOO(159) origin: H_Abstraction
rxn: CC=C[O](214) + CC[CH]O(192) <=> CCC=O(180) + CCC=O(180) origin: Disproportionation
rxn: CC=C[O](214) + CCC[O](179) <=> CCC=O(180) + CCC=O(180) origin: Disproportionation
rxn: [CH2]CC=O(215) + CC[CH]O(192) <=> CCC=O(180) + CCC=O(180) origin: Disproportionation
rxn: [CH2]CC=O(215) + CCC[O](179) <=> CCC=O(180) + CCC=O(180) origin: Disproportionation
rxn: CC[C]=O(216) + CC[CH]O(192) <=> CCC=O(180) + CCC=O(180) origin: Disproportionation
rxn: CC[C]=O(216) + CCC[O](179) <=> CCC=O(180) + CCC=O(180) origin: Disproportionation
rxn: C=O(191) + CCC=O(180) <=> CCC1COO1(239) origin: 2+2_cycloaddition
rxn: [CH2]O(218) + CC=C[O](214) <=> C=O(191) + CCC=O(180) origin: Disproportionation
rxn: C[O](219) + CC=C[O](214) <=> C=O(191) + CCC=O(180) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CC=O(215) <=> C=O(191) + CCC=O(180) origin: Disproportionation
rxn: C[O](219) + [CH2]CC=O(215) <=> C=O(191) + CCC=O(180) origin: Disproportionation
rxn: [CH2]O(218) + CC[C]=O(216) <=> C=O(191) + CCC=O(180) origin: Disproportionation
rxn: C[O](219) + CC[C]=O(216) <=> C=O(191) + CCC=O(180) origin: Disproportionation
rxn: [CH]=O(147) + CC[CH]O(192) <=> C=O(191) + CCC=O(180) origin: Disproportionation
rxn: [CH]=O(147) + CCC[O](179) <=> C=O(191) + CCC=O(180) origin: Disproportionation
rxn: CC=COOC(240) <=> C=O(191) + CCC=O(180) origin: Retroene
rxn: CC=COCO(241) <=> C=O(191) + CCC=O(180) origin: Retroene
rxn: C[CH2](6) + CCC=O(180) <=> CC(175) + CC=C[O](214) origin: H_Abstraction
rxn: CC(175) + [CH2]CC=O(215) <=> C[CH2](6) + CCC=O(180) origin: H_Abstraction
rxn: CC(175) + CC[C]=O(216) <=> C[CH2](6) + CCC=O(180) origin: H_Abstraction
rxn: C[CH2](6) + CCC=O(180) <=> CC[CH]OCC(242) origin: R_Addition_MultipleBond
rxn: C[CH2](6) + CCC=O(180) <=> CCC([O])CC(44) origin: R_Addition_MultipleBond
rxn: C=O(191) + C=O(191) <=> C1COO1(243) origin: 2+2_cycloaddition
rxn: [CH]=O(147) + [CH2]O(218) <=> C=O(191) + C=O(191) origin: Disproportionation
rxn: [CH]=O(147) + C[O](219) <=> C=O(191) + C=O(191) origin: Disproportionation
rxn: [CH]=O(147) + CC(175) <=> C=O(191) + C[CH2](6) origin: H_Abstraction
rxn: C=O(191) + C[CH2](6) <=> [CH2]OCC(244) origin: R_Addition_MultipleBond
rxn: C[CH2](6) + C[CH2](6) <=> C=C(50) + CC(175) origin: Disproportionation
rxn: C[CH2](6) + C[CH2](6) <=> CCCC(4) origin: R_Recombination
rxn: CCCO[O](154) + CCCC(C)OO[O](48) <=> oxygen(1) + CCC=O(180) + CCCC(C)OO(24) origin: Peroxyl_Termination
rxn: CO[O](245) + CCCC(C)OO[O](48) <=> oxygen(1) + C=O(191) + CCCC(C)OO(24) origin: Peroxyl_Termination
rxn: CCCO[O](154) + CCC(CC)OO[O](49) <=> oxygen(1) + CCC=O(180) + CCC(CC)OO(27) origin: Peroxyl_Termination
rxn: CO[O](245) + CCC(CC)OO[O](49) <=> oxygen(1) + C=O(191) + CCC(CC)OO(27) origin: Peroxyl_Termination
rxn: [O]OO(138) + CCCO[O](154) <=> oxygen(1) + OO(23) + CCC=O(180) origin: Peroxyl_Termination
rxn: [O]OO(138) + CO[O](245) <=> oxygen(1) + OO(23) + C=O(191) origin: Peroxyl_Termination
rxn: CCCO[O](154) + CCCCCOO[O](139) <=> oxygen(1) + CCC=O(180) + CCCCCOO(78) origin: Peroxyl_Termination
rxn: CO[O](245) + CCCCCOO[O](139) <=> oxygen(1) + C=O(191) + CCCCCOO(78) origin: Peroxyl_Termination
rxn: [O]O(13) + CO[O](245) <=> oxygen(1) + O(42) + C=O(191) origin: Peroxyl_Termination
rxn: CCCO[O](154) + CC(=O)CC(C)OO[O](140) <=> oxygen(1) + CCC=O(180) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: CO[O](245) + CC(=O)CC(C)OO[O](140) <=> oxygen(1) + C=O(191) + CC(=O)CC(C)OO(95) origin: Peroxyl_Termination
rxn: CCCO[O](154) + CCCOO[O](189) <=> oxygen(1) + CCC=O(180) + CCCOO(159) origin: Peroxyl_Termination
rxn: CO[O](245) + CCCOO[O](189) <=> oxygen(1) + C=O(191) + CCCOO(159) origin: Peroxyl_Termination

Details

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:42
Current: Execution time (DD:HH:MM:SS): 00:00:00:30
Reference: Memory used: 2656.81 MB
Current: Memory used: 2118.95 MB

fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

fragment Passed Edge Comparison ✅

Original model has 33 species.
Test model has 33 species. ✅
Original model has 47 reactions.
Test model has 47 reactions. ✅

Details

Observables Test Case: fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:08
Current: Execution time (DD:HH:MM:SS): 00:00:01:46
Reference: Memory used: 3624.92 MB
Current: Memory used: 2457.67 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 24 reactions.
Test model has 24 reactions. ✅

Details

Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:45
Current: Execution time (DD:HH:MM:SS): 00:00:00:31
Reference: Memory used: 2840.60 MB
Current: Memory used: 2215.04 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

Details

Observables Test Case: minimal_surface Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

minimal_surface Passed Observable Testing ✅

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Regression Testing Results

⚠️ One or more regression tests failed.
Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:51
Current: Execution time (DD:HH:MM:SS): 00:00:00:50
Reference: Memory used: 756.23 MB
Current: Memory used: 758.67 MB

aromatics Passed Core Comparison ✅

Original model has 15 species.
Test model has 15 species. ✅
Original model has 11 reactions.
Test model has 11 reactions. ✅

aromatics Passed Edge Comparison ✅

Original model has 106 species.
Test model has 106 species. ✅
Original model has 358 reactions.
Test model has 358 reactions. ✅

Details

Observables Test Case: Aromatics Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:00
Current: Execution time (DD:HH:MM:SS): 00:00:01:57
Reference: Memory used: 844.65 MB
Current: Memory used: 848.08 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 241 reactions.
Test model has 241 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1593 reactions.
Test model has 1590 reactions. ❌
The original model has 4 reactions that the tested model does not have. ❌
rxn: CCCC[CH]OO(102) <=> C[CH]CCCOO(48) origin: intra_H_migration
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC([O])CC(C)OO(110) + CC([O])CCCOO(122) origin: Peroxyl_Disproportionation
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CC(O)CCCOO(152) origin: Peroxyl_Termination
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CCCOO(112) + CC(O)CC(C)OO(143) origin: Peroxyl_Termination
The tested model has 1 reactions that the original model does not have. ❌
rxn: C[CH]CCCOO(63) <=> [OH](22) + CCCCC=O(60) origin: intra_H_migration

Non-identical kinetics! ❌
original:
rxn: CCC(CC)O[O](35) + CCCCCO[O](37) <=> oxygen(1) + CCC([O])CC(69) + CCCCC[O](67) origin: Peroxyl_Disproportionation
tested:
rxn: CCC(CC)O[O](37) + CCCCCO[O](35) <=> oxygen(1) + CCC([O])CC(67) + CCCCC[O](69) origin: Peroxyl_Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	7.83	7.49	7.23	7.02	6.68	6.42	5.95	5.61
k(T):	3.54	4.28	4.73	5.02	5.39	5.62	5.91	6.06

kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing""")
kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(4.064,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R""")
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R

Details

Observables Test Case: liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:59
Current: Execution time (DD:HH:MM:SS): 00:00:01:00
Reference: Memory used: 842.83 MB
Current: Memory used: 849.17 MB

nitrogen Failed Core Comparison ❌

Original model has 41 species.
Test model has 41 species. ✅
Original model has 359 reactions.
Test model has 360 reactions. ❌
The tested model has 1 reactions that the original model does not have. ❌
rxn: HNO(48) + HCO(13) <=> NO(38) + CH2O(18) origin: H_Abstraction

nitrogen Failed Edge Comparison ❌

Original model has 133 species.
Test model has 133 species. ✅
Original model has 981 reactions.
Test model has 983 reactions. ❌

Non-identical thermo! ❌
original: O1[C]=N1
tested: O1[C]=N1

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
116.46	53.90	11.62	12.71	13.49	13.96	14.14	13.85	13.58
141.64	58.66	12.26	12.27	12.09	11.96	12.26	12.72	12.15

thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(Cyclopropene) + radical(CdJ-NdO)
thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(oxirene) + radical(CdJ-NdO)
The tested model has 2 reactions that the original model does not have. ❌
rxn: HNO(48) + HCO(13) <=> NO(38) + CH2O(18) origin: H_Abstraction
rxn: HON(T)(83) + HCO(13) <=> NO(38) + CH2O(18) origin: Disproportionation

Non-identical kinetics! ❌
original:
rxn: NCO(66) <=> O1[C]=N1(126) origin: Intra_R_Add_Endocyclic
tested:
rxn: NCO(66) <=> O1[C]=N1(126) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-49.54	-33.65	-24.16	-17.85	-10.01	-5.35	0.80	3.82
k(T):	-66.25	-46.19	-34.19	-26.21	-16.28	-10.36	-2.54	1.31

kinetics: Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(88.327,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")
kinetics: Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(111.271,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")
Identical kinetics comments:
kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H

Details

Observables Test Case: NC Comparison

✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions!

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:34
Current: Execution time (DD:HH:MM:SS): 00:00:01:38
Reference: Memory used: 744.86 MB
Current: Memory used: 735.83 MB

oxidation Passed Core Comparison ✅

Original model has 59 species.
Test model has 59 species. ✅
Original model has 694 reactions.
Test model has 694 reactions. ✅

oxidation Passed Edge Comparison ✅

Original model has 230 species.
Test model has 230 species. ✅
Original model has 1526 reactions.
Test model has 1526 reactions. ✅

Details

Observables Test Case: Oxidation Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

oxidation Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:39
Current: Execution time (DD:HH:MM:SS): 00:00:00:39
Reference: Memory used: 842.99 MB
Current: Memory used: 846.19 MB

sulfur Passed Core Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 74 reactions.
Test model has 74 reactions. ✅

sulfur Failed Edge Comparison ❌

Original model has 89 species.
Test model has 89 species. ✅
Original model has 227 reactions.
Test model has 227 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary
The tested model has 1 reactions that the original model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

Details

Observables Test Case: SO2 Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

sulfur Passed Observable Testing ✅

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:26
Current: Execution time (DD:HH:MM:SS): 00:00:00:26
Reference: Memory used: 935.75 MB
Current: Memory used: 936.93 MB

superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 21 reactions.
Test model has 21 reactions. ✅

superminimal Passed Edge Comparison ✅

Original model has 18 species.
Test model has 18 species. ✅
Original model has 28 reactions.
Test model has 28 reactions. ✅

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:31
Current: Execution time (DD:HH:MM:SS): 00:00:03:44
Reference: Memory used: 2371.50 MB
Current: Memory used: 2320.29 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

Details

Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:18:04
Current: Execution time (DD:HH:MM:SS): 00:00:10:53
Reference: Memory used: 3309.60 MB
Current: Memory used: 2600.50 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 35 species. ✅
Original model has 193 reactions.
Test model has 144 reactions. ❌
The original model has 2 species that the tested model does not have. ❌
spc: CC=O(93)
spc: [CH2]CCC(C)O(99)
The tested model has 2 species that the original model does not have. ❌
spc: CCH2
spc: C=CCC(C)OO(89)
The original model has 51 reactions that the tested model does not have. ❌
rxn: oxygen(1) + O(42) <=> [OH](24) + [O]O(13) origin: H_Abstraction
rxn: [OH](24) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: [OH](24) + CCCC(C)OO(26) <=> O(42) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: [OH](24) + CCC(CC)OO(27) <=> O(42) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> O(42) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + CCCCCO[O](61) origin: H_Abstraction
rxn: [OH](24) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: CC=O(93) + [CH2]CC(5) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](41) <=> [CH2]CCC(C)O(99) origin: intra_H_migration
rxn: C[CH]CCC(11) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](24) + CCC(CC)OO(27) <=> O(42) + [CH2]CC(CC)OO(38) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](24) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + C[CH]CCCOO(75) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + [CH2]CCCCOO(76) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(74) + pentane(2) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + CC[CH]CCOO(74) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
The tested model has 2 reactions that the original model does not have. ❌
rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> [O]O(13) + C=CCC(C)OO(89) origin: Disproportionation
rxn: C[CH2](6) + [CH2]CC(5) <=> pentane(2) origin: R_Recombination

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 107 species.
Test model has 90 species. ❌
Original model has 549 reactions.
Test model has 344 reactions. ❌
The original model has 17 species that the tested model does not have. ❌
spc: CCCCO
spc: CCC(C)O
spc: CC=O(93)
spc: CCCC=O(94)
spc: CCCCO(95)
spc: CC[CH]C(C)O(96)
spc: [CH2]C(O)CCC(97)
spc: C[CH]CC(C)O(98)
spc: [CH2]CCC(C)O(99)
spc: CCCCCOOOO(101)
spc: CCCC(C)OOO(102)
spc: CCCCCO(103)
spc: CCC[CH]CO(104)
spc: CCCCCOOO
spc: OOO(106)
spc: CCC(CC)OOO(107)
spc: CCCCCOOO(108)
The original model has 205 reactions that the tested model does not have. ❌
rxn: oxygen(1) + O(42) <=> [OH](24) + [O]O(13) origin: H_Abstraction
rxn: [OH](24) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: [OH](24) + CCCC(C)OO(26) <=> O(42) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: [OH](24) + CCC(CC)OO(27) <=> O(42) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> O(42) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + CCCCCO[O](61) origin: H_Abstraction
rxn: [OH](24) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: CC=O(93) + [CH2]CC(5) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](41) <=> [CH2]CCC(C)O(99) origin: intra_H_migration
rxn: C[CH]CCC(11) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](24) + CCC(CC)OO(27) <=> O(42) + [CH2]CC(CC)OO(38) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](24) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + C[CH]CCCOO(75) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + [CH2]CCCCOO(76) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(74) + pentane(2) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + CC[CH]CCOO(74) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2](3) + CCCC[O](91) <=> CCCC(C)[O](41) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCC(C)[O](92) <=> CCCC(C)[O](41) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCC(C)[O](92) <=> CCCC(C)[O](41) origin: 1,2_Insertion_carbene
rxn: [H](8) + CCCC(C)=O(31) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: [CH3](10) + CCCC=O(94) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](41) <=> CCC[C](C)O(95) origin: intra_H_migration
rxn: CC[CH]C(C)O(96) <=> CCCC(C)[O](41) origin: intra_H_migration
rxn: CCCC(C)[O](41) <=> [CH2]C(O)CCC(97) origin: intra_H_migration
rxn: CCCC(C)[O](41) <=> C[CH]CC(C)O(98) origin: intra_H_migration
rxn: oxygen(1) + CCCC(C)[O](41) <=> [O]O(13) + CCCC(C)=O(31) origin: Disproportionation
rxn: oxygen(1) + CCCC(C)[O](41) <=> CCCC(C)OO[O](48) origin: R_Recombination
rxn: CCCC(C)[O](41) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + O(42) + CCCCC=O(72) origin: Peroxyl_Termination
rxn: [O]O(13) + CCCCCO[O](61) <=> CCCCCOOOO(101) origin: R_Recombination
rxn: [O]O(13) + CCCC(C)[O](41) <=> OO(23) + CCCC(C)=O(31) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](41) <=> oxygen(1) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](41) <=> CCCC(C)OOO(102) origin: R_Recombination
rxn: C=CC[CH]C(64) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC[CH]COO(73) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> C=CCCC(17) + CCCC(C)O(46) origin: Disproportionation
rxn: C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: CCC[CH]COO(73) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: C=CC[CH]C(64) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)O[O](21) <=> [CH2]C=CCC(66) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)=O(31) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCC(C)O(46) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCCC(C)O[O](21) <=> CCCC(C)=O(31) + CCCC(C)OO(26) origin: Disproportionation
rxn: C=CC[CH]C(64) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=CCCC(17) + CCC(CC)O[O](22) <=> [CH2]C=CCC(66) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC(=O)CC(36) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCC(O)CC(47) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCC(CC)O[O](22) <=> CCCC(C)=O(31) + CCC(CC)OO(27) origin: Disproportionation
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCC[CH]COO(73) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> C=CCCC(17) + CCCC(C)O(46) origin: Disproportionation
rxn: [OH](24) + CCCC(C)OO(26) <=> O(42) + CCC[C](C)OO(55) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> O(42) + CC[CH]C(C)OO(32) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> O(42) + [CH2]C(CCC)OO(33) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> O(42) + [CH2]CCC(C)OO(35) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CCCC(C)OO(26) <=> CCC[C](C)OO(55) + CCCC(C)OO(26) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(35) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(26) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(26) <=> CCC[C](C)OO(55) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(26) <=> CC[CH]C(C)OO(32) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(26) <=> [CH2]C(CCC)OO(33) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(26) <=> [CH2]CCC(C)OO(35) + CCCC(C)O(46) origin: H_Abstraction
rxn: [OH](24) + CCC(CC)OO(27) <=> O(42) + CC[C](CC)OO(59) origin: H_Abstraction
rxn: [OH](24) + CCC(CC)OO(27) <=> O(42) + C[CH]C(CC)OO(37) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CCC(CC)OO(27) <=> CC[C](CC)OO(59) + CCCC(C)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(27) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)OO(27) <=> CC[C](CC)OO(59) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)OO(27) <=> C[CH]C(CC)OO(37) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)OO(27) <=> [CH2]CC(CC)OO(38) + CCCC(C)O(46) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + C=CC[CH]C(64) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + [CH2]C=CCC(66) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + [CH2]CCC=C(67) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + C=[C]CCC(68) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + [CH]=CCCC(69) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> [CH2]C(O)CCC(97) origin: R_Addition_MultipleBond
rxn: [OH](24) + C=CCCC(17) <=> CCC[CH]CO(104) origin: R_Addition_MultipleBond
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + CCC[CH]COO(73) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)[O](41) <=> O(42) + CCCC(C)=O(31) origin: Disproportionation
rxn: C=CC[CH]C(64) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=CCCC(17) + CCCCCO[O](61) <=> [CH2]C=CCC(66) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: O(42) + C=CCCC(17) <=> CCCCCO(103) origin: 1,3_Insertion_ROR
rxn: O(42) + C=CCCC(17) <=> CCCC(C)O(46) origin: 1,3_Insertion_ROR
rxn: C=CC[CH]C(64) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CC(C)OO(34) <=> [CH2]C=CCC(66) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](41) <=> C=CC[CH]C(64) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](41) <=> [CH2]C=CCC(66) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](41) <=> [CH2]CCC=C(67) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)O(46) <=> C=CCCC(17) + CCCC(C)[O](41) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)O(46) <=> C=CCCC(17) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCC[CH]COO(73) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCCCCO[O](61) <=> CCCC(C)=O(31) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](24) + CCCC(C)O(46) <=> O(42) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CC[CH]CCOO(74) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CCC[CH]COO(73) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> C[CH]CCCOO(75) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CCCC[CH]OO(84) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> [CH2]CCCCOO(76) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CCCC(C)=O(31) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + CCCC(C)O(46) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)O(46) <=> OO(23) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CCCC(C)O[O](21) + CCCC(C)OO[O](48) <=> oxygen(1) + CCCC(C)[O](41) + CCCC(C)O[O](21) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCC(CC)OO[O](49) <=> oxygen(1) + CCCC(C)[O](41) + CCC(CC)O[O](22) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCOO[O](105) <=> oxygen(1) + CCCC(C)[O](41) + CCCCCO[O](61) origin: Peroxyl_Disproportionation
rxn: OO(23) + OOO(106) <=> [O]O(13) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCC(C)OO(26) <=> [O]O(13) + O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OOO(102) <=> [O]O(13) + O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCC(CC)OO(27) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OOO(107) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOOO(108) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](21) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCC(C)OOO(102) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCCCOOO(108) <=> O(42) + CCCC(C)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCCCOOO(108) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOOO(108) <=> O(42) + CCCCCO[O](61) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition

Details

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:30
Current: Execution time (DD:HH:MM:SS): 00:00:00:30
Reference: Memory used: 699.31 MB
Current: Memory used: 700.01 MB

fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

fragment Passed Edge Comparison ✅

Original model has 33 species.
Test model has 33 species. ✅
Original model has 47 reactions.
Test model has 47 reactions. ✅

Details

Observables Test Case: fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:50
Current: Execution time (DD:HH:MM:SS): 00:00:04:12
Reference: Memory used: 2359.04 MB
Current: Memory used: 2440.84 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 24 reactions.
Test model has 24 reactions. ✅

Details

Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:32
Current: Execution time (DD:HH:MM:SS): 00:00:00:32
Reference: Memory used: 843.99 MB
Current: Memory used: 851.80 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

Details

Observables Test Case: minimal_surface Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

minimal_surface Passed Observable Testing ✅

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Regression Testing Results

⚠️ One or more regression tests failed.
Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:46
Current: Execution time (DD:HH:MM:SS): 00:00:00:49
Reference: Memory used: 756.74 MB
Current: Memory used: 758.61 MB

aromatics Passed Core Comparison ✅

Original model has 15 species.
Test model has 15 species. ✅
Original model has 11 reactions.
Test model has 11 reactions. ✅

aromatics Passed Edge Comparison ✅

Original model has 106 species.
Test model has 106 species. ✅
Original model has 358 reactions.
Test model has 358 reactions. ✅

Details

Observables Test Case: Aromatics Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:48
Current: Execution time (DD:HH:MM:SS): 00:00:01:54
Reference: Memory used: 844.53 MB
Current: Memory used: 848.24 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 241 reactions.
Test model has 241 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1590 reactions.
Test model has 1590 reactions. ✅
The original model has 2 reactions that the tested model does not have. ❌
rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(CCC=O)OO(116) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(=O)CCCOO(112) origin: intra_H_migration
The tested model has 2 reactions that the original model does not have. ❌
rxn: CC(C[CH]COO)OO(118) <=> CC(CC[CH]OO)OO(133) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(118) <=> C[C](CCCOO)OO(132) origin: intra_H_migration

Details

Observables Test Case: liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:55
Current: Execution time (DD:HH:MM:SS): 00:00:01:00
Reference: Memory used: 842.36 MB
Current: Memory used: 850.24 MB

nitrogen Failed Core Comparison ❌

Original model has 41 species.
Test model has 41 species. ✅
Original model has 360 reactions.
Test model has 359 reactions. ❌
The original model has 1 reactions that the tested model does not have. ❌
rxn: HNO(48) + HCO(13) <=> NO(38) + CH2O(18) origin: H_Abstraction

nitrogen Failed Edge Comparison ❌

Original model has 133 species.
Test model has 133 species. ✅
Original model has 983 reactions.
Test model has 981 reactions. ❌

Non-identical thermo! ❌
original: O1[C]=N1
tested: O1[C]=N1

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
116.46	53.90	11.62	12.71	13.49	13.96	14.14	13.85	13.58
141.64	58.66	12.26	12.27	12.09	11.96	12.26	12.72	12.15

thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(Cyclopropene) + radical(CdJ-NdO)
thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(oxirene) + radical(CdJ-NdO)
The original model has 2 reactions that the tested model does not have. ❌
rxn: HNO(48) + HCO(13) <=> NO(38) + CH2O(18) origin: H_Abstraction
rxn: HON(T)(83) + HCO(13) <=> NO(38) + CH2O(18) origin: Disproportionation

Non-identical kinetics! ❌
original:
rxn: NCO(66) <=> O1[C]=N1(126) origin: Intra_R_Add_Endocyclic
tested:
rxn: NCO(66) <=> O1[C]=N1(126) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-49.54	-33.65	-24.16	-17.85	-10.01	-5.35	0.80	3.82
k(T):	-66.25	-46.19	-34.19	-26.21	-16.28	-10.36	-2.54	1.31

kinetics: Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(88.327,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")
kinetics: Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(111.271,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")
Identical kinetics comments:
kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H

Details

Observables Test Case: NC Comparison

✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions!

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:26
Current: Execution time (DD:HH:MM:SS): 00:00:01:36
Reference: Memory used: 745.54 MB
Current: Memory used: 735.58 MB

oxidation Passed Core Comparison ✅

Original model has 59 species.
Test model has 59 species. ✅
Original model has 694 reactions.
Test model has 694 reactions. ✅

oxidation Passed Edge Comparison ✅

Original model has 230 species.
Test model has 230 species. ✅
Original model has 1526 reactions.
Test model has 1526 reactions. ✅

Details

Observables Test Case: Oxidation Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

oxidation Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:36
Current: Execution time (DD:HH:MM:SS): 00:00:00:39
Reference: Memory used: 841.37 MB
Current: Memory used: 845.59 MB

sulfur Passed Core Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 74 reactions.
Test model has 74 reactions. ✅

sulfur Failed Edge Comparison ❌

Original model has 89 species.
Test model has 89 species. ✅
Original model has 227 reactions.
Test model has 227 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary
The tested model has 1 reactions that the original model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

Details

Observables Test Case: SO2 Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

sulfur Passed Observable Testing ✅

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:23
Current: Execution time (DD:HH:MM:SS): 00:00:00:24
Reference: Memory used: 934.04 MB
Current: Memory used: 936.87 MB

superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 21 reactions.
Test model has 21 reactions. ✅

superminimal Passed Edge Comparison ✅

Original model has 18 species.
Test model has 18 species. ✅
Original model has 28 reactions.
Test model has 28 reactions. ✅

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:06
Current: Execution time (DD:HH:MM:SS): 00:00:02:15
Reference: Memory used: 2329.37 MB
Current: Memory used: 2313.22 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

Details

Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:10:19
Current: Execution time (DD:HH:MM:SS): 00:00:24:40
Reference: Memory used: 2552.24 MB
Current: Memory used: 2512.42 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 35 species. ✅
Original model has 146 reactions.
Test model has 180 reactions. ❌
The original model has 2 species that the tested model does not have. ❌
spc: CCH2
spc: CC[CH]CCOO(64)
The tested model has 2 species that the original model does not have. ❌
spc: CH3
spc: [CH2]CCC(C)O(93)
The original model has 8 reactions that the tested model does not have. ❌
rxn: CC[CH]CCOO(64) <=> CCCCCO[O](61) origin: intra_H_migration
rxn: [O]O(13) + CC[CH]CCOO(64) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + CC[CH]CCOO(64) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC[CH]CCOO(64) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]CCOO(64) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + CC[CH]CCOO(64) origin: H_Abstraction
rxn: C[CH2](6) + [CH2]CC(5) <=> pentane(2) origin: R_Recombination
The tested model has 42 reactions that the original model does not have. ❌
rxn: oxygen(1) + O(42) <=> [OH](24) + [O]O(13) origin: H_Abstraction
rxn: [OH](24) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: CCCCCO[O](61) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CC(C)OO(37) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [OH](24) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: CCCC(C)[O](44) <=> [CH2]CCC(C)O(93) origin: intra_H_migration
rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](24) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: [CH2]CCCCOO(76) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 99 species.
Test model has 107 species. ❌
Original model has 377 reactions.
Test model has 549 reactions. ❌
The tested model has 8 species that the original model does not have. ❌
spc: CCCCCOOOO(101)
spc: CCCC(C)OOO(102)
spc: CCCCCO(103)
spc: CCC[CH]CO(104)
spc: CCCCCOOO
spc: OOO(106)
spc: CCC(CC)OOO(107)
spc: CCCCCOOO(108)
The tested model has 172 reactions that the original model does not have. ❌
rxn: oxygen(1) + O(42) <=> [OH](24) + [O]O(13) origin: H_Abstraction
rxn: [OH](24) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: CCCCCO[O](61) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CC(C)OO(37) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [OH](24) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](24) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: [CH2]CCCCOO(76) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: [H](8) + [OH](24) <=> O(42) origin: R_Recombination
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + O(42) + CCCCC=O(72) origin: Peroxyl_Termination
rxn: [O]O(13) + CCCCCO[O](61) <=> CCCCCOOOO(101) origin: R_Recombination
rxn: [O]O(13) + CCCC(C)[O](44) <=> OO(23) + CCCC(C)=O(34) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](44) <=> oxygen(1) + CCCC(C)O(47) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](44) <=> CCCC(C)OOO(102) origin: R_Recombination
rxn: C=CC[CH]C(64) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation
rxn: C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation
rxn: C=CC[CH]C(64) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=CCCC(17) + CCC(CC)O[O](22) <=> [CH2]C=CCC(66) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC(=O)CC(30) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCC(O)CC(46) origin: Peroxyl_Termination
rxn: CC[CH]CCOO(74) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)O[O](22) <=> CCCC(C)=O(34) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCC(CC)OO(27) origin: Disproportionation
rxn: C=CC[CH]C(64) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)O[O](21) <=> [CH2]C=CCC(66) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)=O(34) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCC(C)O(47) origin: Peroxyl_Termination
rxn: CCCC(C)[O](44) + CCCC(C)O[O](21) <=> CCCC(C)=O(34) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[C](CC)OO(52) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]CC(C)OO(37) + CCC(CC)OO(27) <=> CC[C](CC)OO(52) + CCCC(C)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: CCC[C](C)OO(57) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(26) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(36) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(38) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(26) origin: H_Abstraction
rxn: C[CH]CC(C)OO(37) + CCCC(C)OO(26) <=> CCC[C](C)OO(57) + CCCC(C)OO(26) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(36) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(38) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(74) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCC[CH]COO(73) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: C=CC[CH]C(64) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=CCCC(17) + CCCCCO[O](61) <=> [CH2]C=CCC(66) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + C=CC[CH]C(64) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + [CH2]C=CCC(66) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + [CH2]CCC=C(67) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + C=[C]CCC(68) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + [CH]=CCCC(69) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> [CH2]C(O)CCC(91) origin: R_Addition_MultipleBond
rxn: [OH](24) + C=CCCC(17) <=> CCC[CH]CO(104) origin: R_Addition_MultipleBond
rxn: O(42) + C=CCCC(17) <=> CCCCCO(103) origin: 1,3_Insertion_ROR
rxn: O(42) + C=CCCC(17) <=> CCCC(C)O(47) origin: 1,3_Insertion_ROR
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> C=CC[CH]C(64) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> [CH2]C=CCC(66) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> [CH2]CCC=C(67) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)O(47) <=> C=CCCC(17) + CCCC(C)[O](44) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)O(47) <=> C=CCCC(17) + CCCC(C)[O](44) origin: H_Abstraction
rxn: C=CC[CH]C(64) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CC(C)OO(37) <=> [CH2]C=CCC(66) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CC[CH]CCOO(74) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCO[O](61) <=> CCCC(C)=O(34) + CCCCCOO(78) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](24) + CCCC(C)[O](44) <=> O(42) + CCCC(C)=O(34) origin: Disproportionation
rxn: [OH](24) + CCCC(C)O(47) <=> O(42) + CCCC(C)[O](44) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CCCC(C)=O(34) + CCCC(C)OO(26) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)O(47) <=> OO(23) + CCCC(C)[O](44) origin: H_Abstraction
rxn: CCCC(C)O[O](21) + CCC(CC)OO[O](48) <=> oxygen(1) + CCCC(C)[O](44) + CCC(CC)O[O](22) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCC(C)OO[O](49) <=> oxygen(1) + CCCC(C)[O](44) + CCCC(C)O[O](21) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCOO[O](105) <=> oxygen(1) + CCCC(C)[O](44) + CCCCCO[O](61) origin: Peroxyl_Disproportionation
rxn: OO(23) + OOO(106) <=> [O]O(13) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCC(CC)OO(27) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OOO(107) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCC(C)OO(26) <=> [O]O(13) + O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OOO(102) <=> [O]O(13) + O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOOO(108) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCC(C)OOO(102) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCCCOOO(108) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](21) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCCCOOO(108) <=> O(42) + CCCC(C)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOOO(108) <=> O(42) + CCCCCO[O](61) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition

Details

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:27
Current: Execution time (DD:HH:MM:SS): 00:00:00:30
Reference: Memory used: 699.99 MB
Current: Memory used: 700.92 MB

fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

fragment Passed Edge Comparison ✅

Original model has 33 species.
Test model has 33 species. ✅
Original model has 47 reactions.
Test model has 47 reactions. ✅

Details

Observables Test Case: fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:31
Current: Execution time (DD:HH:MM:SS): 00:00:02:41
Reference: Memory used: 2456.51 MB
Current: Memory used: 2389.52 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 24 reactions.
Test model has 24 reactions. ✅

Details

Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:29
Current: Execution time (DD:HH:MM:SS): 00:00:00:31
Reference: Memory used: 849.12 MB
Current: Memory used: 845.96 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

Details

Observables Test Case: minimal_surface Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

minimal_surface Passed Observable Testing ✅

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Regression Testing Results

⚠️ One or more regression tests failed.
Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:49
Current: Execution time (DD:HH:MM:SS): 00:00:00:50
Reference: Memory used: 748.30 MB
Current: Memory used: 751.51 MB

aromatics Passed Core Comparison ✅

Original model has 15 species.
Test model has 15 species. ✅
Original model has 11 reactions.
Test model has 11 reactions. ✅

aromatics Failed Edge Comparison ❌

Original model has 106 species.
Test model has 106 species. ✅
Original model has 358 reactions.
Test model has 358 reactions. ✅

Non-identical thermo! ❌
original: C1=CC2C=CC=1C=C2
tested: C1=CC2C=CC=1C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
129.39	79.85	22.98	30.09	36.61	42.21	50.22	55.39	65.95
164.90	80.93	22.21	28.97	35.25	40.69	48.70	53.97	64.36

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(1,4-Cyclohexadiene)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(124cyclohexatriene)

Non-identical kinetics! ❌
original:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	4.24	4.69	5.05	5.33	5.79	6.14	6.78	7.23
k(T):	-3.00	-0.74	0.70	1.71	3.07	3.97	5.33	6.15

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(9.943,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.77	5.83	5.88	5.92	5.97	6.02	6.10	6.16
k(T):	-7.44	-4.08	-2.05	-0.69	1.02	2.06	3.46	4.18

kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(18.137,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0 Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O
Multiplied by reaction path degeneracy 3.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O
Multiplied by reaction path degeneracy 3.0
Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	4.06	4.76	5.18	5.46	5.81	6.02	6.30	6.44
k(T):	-7.17	-3.66	-1.56	-0.16	1.60	2.65	4.05	4.75

kinetics: Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(3.841,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(19.262,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-4.55	-1.90	-0.23	0.94	2.49	3.50	5.02	5.92
k(T):	-30.48	-21.35	-15.79	-12.03	-7.23	-4.28	-0.16	2.03

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-5.30	-2.46	-0.68	0.57	2.21	3.28	4.87	5.80
k(T):	-31.23	-21.91	-16.23	-12.40	-7.51	-4.50	-0.31	1.91

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(13.089,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(48.686,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-1.38	0.48	1.67	2.52	3.68	4.45	5.66	6.39
k(T):	-27.24	-18.91	-13.84	-10.40	-6.02	-3.30	0.48	2.51

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(7.718,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(43.208,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-0.49	0.99	1.87	2.46	3.19	3.64	4.23	4.52
k(T):	-11.95	-7.61	-5.01	-3.27	-1.10	0.20	1.93	2.80

kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.084,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(23.821,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-0.66	0.85	1.76	2.37	3.13	3.58	4.19	4.49
k(T):	-12.28	-7.86	-5.21	-3.44	-1.23	0.10	1.87	2.75

kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.328,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(24.273,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-4.51	-1.87	-0.20	0.96	2.51	3.52	5.03	5.92
k(T):	-30.44	-21.32	-15.76	-12.01	-7.22	-4.26	-0.16	2.03

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.01,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.606,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-6.18	-3.12	-1.20	0.13	1.88	3.01	4.70	5.67
k(T):	-32.11	-22.57	-16.76	-12.84	-7.84	-4.76	-0.49	1.78

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(14.299,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(49.895,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-8.04	-4.52	-2.32	-0.81	1.18	2.46	4.32	5.39
k(T):	-33.97	-23.97	-17.88	-13.77	-8.54	-5.32	-0.86	1.50

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(16.86,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(52.457,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-4.55	-1.90	-0.23	0.94	2.49	3.50	5.02	5.92
k(T):	-30.48	-21.35	-15.79	-12.03	-7.23	-4.28	-0.16	2.03

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	3.96	4.60	5.07	5.43	5.98	6.39	7.11	7.60
k(T):	-19.49	-12.98	-9.00	-6.29	-2.81	-0.64	2.42	4.08

kinetics: Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(1.036,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0""")
kinetics: Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(33.226,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0 Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 9.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 9.0
Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.

Details

Observables Test Case: Aromatics Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:55
Current: Execution time (DD:HH:MM:SS): 00:00:01:57
Reference: Memory used: 847.46 MB
Current: Memory used: 850.71 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 241 reactions.
Test model has 241 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1590 reactions.
Test model has 1590 reactions. ✅
The original model has 3 reactions that the tested model does not have. ❌
rxn: C[CH]CCCOO(63) <=> [OH](22) + CCCCC=O(60) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(CCC=O)OO(116) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(=O)CCCOO(112) origin: intra_H_migration
The tested model has 3 reactions that the original model does not have. ❌
rxn: CCCC[CH]OO(96) <=> C[CH]CCCOO(60) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(118) <=> CC(CC[CH]OO)OO(133) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(118) <=> C[C](CCCOO)OO(132) origin: intra_H_migration

Non-identical kinetics! ❌
original:
rxn: CCC(CC)O[O](36) + CCCCCO[O](37) <=> oxygen(1) + CCC([O])CC(67) + CCCCC[O](69) origin: Peroxyl_Disproportionation
tested:
rxn: CCC(CC)O[O](37) + CCCCCO[O](35) <=> oxygen(1) + CCC([O])CC(69) + CCCCC[O](67) origin: Peroxyl_Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	3.54	4.28	4.73	5.02	5.39	5.62	5.91	6.06
k(T):	7.83	7.49	7.23	7.02	6.68	6.42	5.95	5.61

kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(4.064,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R""")
kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing""")
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing

Details

Observables Test Case: liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:58
Current: Execution time (DD:HH:MM:SS): 00:00:01:05
Reference: Memory used: 849.20 MB
Current: Memory used: 852.09 MB

nitrogen Failed Core Comparison ❌

Original model has 41 species.
Test model has 41 species. ✅
Original model has 360 reactions.
Test model has 359 reactions. ❌
The original model has 1 reactions that the tested model does not have. ❌
rxn: HNO(48) + HCO(13) <=> NO(38) + CH2O(18) origin: H_Abstraction

nitrogen Failed Edge Comparison ❌

Original model has 133 species.
Test model has 133 species. ✅
Original model has 983 reactions.
Test model has 981 reactions. ❌

Non-identical thermo! ❌
original: O1[C]=N1
tested: O1[C]=N1

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
116.46	53.90	11.62	12.71	13.49	13.96	14.14	13.85	13.58
141.64	58.66	12.26	12.27	12.09	11.96	12.26	12.72	12.15

thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(Cyclopropene) + radical(CdJ-NdO)
thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(oxirene) + radical(CdJ-NdO)
The original model has 2 reactions that the tested model does not have. ❌
rxn: HNO(48) + HCO(13) <=> NO(38) + CH2O(18) origin: H_Abstraction
rxn: HON(T)(83) + HCO(13) <=> NO(38) + CH2O(18) origin: Disproportionation

Non-identical kinetics! ❌
original:
rxn: NCO(66) <=> O1[C]=N1(126) origin: Intra_R_Add_Endocyclic
tested:
rxn: NCO(66) <=> O1[C]=N1(126) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-49.54	-33.65	-24.16	-17.85	-10.01	-5.35	0.80	3.82
k(T):	-66.25	-46.19	-34.19	-26.21	-16.28	-10.36	-2.54	1.31

kinetics: Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(88.327,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")
kinetics: Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(111.271,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""")
Identical kinetics comments:
kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H

Details

Observables Test Case: NC Comparison

✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions!

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:30
Current: Execution time (DD:HH:MM:SS): 00:00:01:55
Reference: Memory used: 747.11 MB
Current: Memory used: 738.73 MB

oxidation Passed Core Comparison ✅

Original model has 59 species.
Test model has 59 species. ✅
Original model has 694 reactions.
Test model has 694 reactions. ✅

oxidation Passed Edge Comparison ✅

Original model has 230 species.
Test model has 230 species. ✅
Original model has 1526 reactions.
Test model has 1526 reactions. ✅

Details

Observables Test Case: Oxidation Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

oxidation Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:38
Current: Execution time (DD:HH:MM:SS): 00:00:00:41
Reference: Memory used: 845.12 MB
Current: Memory used: 847.07 MB

sulfur Passed Core Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 74 reactions.
Test model has 74 reactions. ✅

sulfur Failed Edge Comparison ❌

Original model has 89 species.
Test model has 89 species. ✅
Original model has 227 reactions.
Test model has 227 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary
The tested model has 1 reactions that the original model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

Details

Observables Test Case: SO2 Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

sulfur Passed Observable Testing ✅

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:24
Current: Execution time (DD:HH:MM:SS): 00:00:00:26
Reference: Memory used: 935.25 MB
Current: Memory used: 932.04 MB

superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 21 reactions.
Test model has 21 reactions. ✅

superminimal Passed Edge Comparison ✅

Original model has 18 species.
Test model has 18 species. ✅
Original model has 28 reactions.
Test model has 28 reactions. ✅

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:18
Current: Execution time (DD:HH:MM:SS): 00:00:02:57
Reference: Memory used: 2254.52 MB
Current: Memory used: 2366.71 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

Details

Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:24:09
Current: Execution time (DD:HH:MM:SS): 00:00:09:50
Reference: Memory used: 3423.04 MB
Current: Memory used: 2620.92 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 35 species. ✅
Original model has 180 reactions.
Test model has 135 reactions. ❌
The original model has 3 species that the tested model does not have. ❌
spc: CH3
spc: CC=O(93)
spc: [CH2]CCC(C)O(99)
The tested model has 3 species that the original model does not have. ❌
spc: CCH2
spc: CC[CH]CCOO(64)
spc: C=CCC(C)OO(89)
The original model has 51 reactions that the tested model does not have. ❌
rxn: [OH](24) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: OO(23) + CCCCCO[O](61) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: [OH](24) + CCCC(C)OO(26) <=> O(42) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: [OH](24) + CCC(CC)OO(27) <=> O(42) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> O(42) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + CCCCCO[O](61) origin: H_Abstraction
rxn: [OH](24) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: CC=O(93) + [CH2]CC(5) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](41) <=> [CH2]CCC(C)O(99) origin: intra_H_migration
rxn: C[CH]CCC(11) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](24) + CCC(CC)OO(27) <=> O(42) + [CH2]CC(CC)OO(38) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(27) origin: H_Abstraction
rxn: OO(23) + C[CH]CCCOO(65) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + C[CH]CCCOO(65) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](24) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: OO(23) + [CH2]CCCCOO(66) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + [CH2]CCCCOO(66) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
The tested model has 6 reactions that the original model does not have. ❌
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> [O]O(13) + C=CCC(C)OO(89) origin: Disproportionation
rxn: CC[CH]CCOO(64) <=> CCCCCO[O](61) origin: intra_H_migration
rxn: [O]O(13) + CC[CH]CCOO(64) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC[CH]CCOO(64) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]CCOO(64) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH2](6) + [CH2]CC(5) <=> pentane(2) origin: R_Recombination

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 107 species.
Test model has 90 species. ❌
Original model has 549 reactions.
Test model has 329 reactions. ❌
The original model has 17 species that the tested model does not have. ❌
spc: CCCCO
spc: CCC(C)O
spc: CC=O(93)
spc: CCCC=O(94)
spc: CCCCO(95)
spc: CC[CH]C(C)O(96)
spc: [CH2]C(O)CCC(97)
spc: C[CH]CC(C)O(98)
spc: [CH2]CCC(C)O(99)
spc: CCCCCOOOO(101)
spc: CCCC(C)OOO(102)
spc: CCCCCO(103)
spc: CCC[CH]CO(104)
spc: CCCCCOOO
spc: OOO(106)
spc: CCC(CC)OOO(107)
spc: CCCCCOOO(108)
The original model has 220 reactions that the tested model does not have. ❌
rxn: [OH](24) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: OO(23) + CCCCCO[O](61) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: [OH](24) + CCCC(C)OO(26) <=> O(42) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: [OH](24) + CCC(CC)OO(27) <=> O(42) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> O(42) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + CCCCCO[O](61) origin: H_Abstraction
rxn: [OH](24) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: CC=O(93) + [CH2]CC(5) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](41) <=> [CH2]CCC(C)O(99) origin: intra_H_migration
rxn: C[CH]CCC(11) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](24) + CCC(CC)OO(27) <=> O(42) + [CH2]CC(CC)OO(38) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(27) origin: H_Abstraction
rxn: OO(23) + C[CH]CCCOO(65) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + C[CH]CCCOO(65) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](24) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: OO(23) + [CH2]CCCCOO(66) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + [CH2]CCCCOO(66) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2](3) + CCCC[O](91) <=> CCCC(C)[O](41) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCC(C)[O](92) <=> CCCC(C)[O](41) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCC(C)[O](92) <=> CCCC(C)[O](41) origin: 1,2_Insertion_carbene
rxn: [H](8) + CCCC(C)=O(31) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: [CH3](10) + CCCC=O(94) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](41) <=> CCC[C](C)O(95) origin: intra_H_migration
rxn: CC[CH]C(C)O(96) <=> CCCC(C)[O](41) origin: intra_H_migration
rxn: CCCC(C)[O](41) <=> [CH2]C(O)CCC(97) origin: intra_H_migration
rxn: CCCC(C)[O](41) <=> C[CH]CC(C)O(98) origin: intra_H_migration
rxn: oxygen(1) + CCCC(C)[O](41) <=> [O]O(13) + CCCC(C)=O(31) origin: Disproportionation
rxn: oxygen(1) + CCCC(C)[O](41) <=> CCCC(C)OO[O](48) origin: R_Recombination
rxn: CCCC(C)[O](41) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + O(42) + CCCCC=O(62) origin: Peroxyl_Termination
rxn: [O]O(13) + CCCCCO[O](61) <=> CCCCCOOOO(101) origin: R_Recombination
rxn: OO(23) + CC[CH]CCOO(64) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + CCC[CH]COO(63) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCCCOO(78) <=> OO(23) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](41) <=> OO(23) + CCCC(C)=O(31) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](41) <=> oxygen(1) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](41) <=> CCCC(C)OOO(102) origin: R_Recombination
rxn: C=CC[CH]C(69) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> C=CCCC(17) + CCCC(C)O(46) origin: Disproportionation
rxn: C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(69) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)=O(31) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCCC(C)O(46) origin: Peroxyl_Termination
rxn: C=CC[CH]C(69) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)O[O](21) <=> [CH2]C=CCC(71) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCCC(C)O[O](21) <=> CCCC(C)=O(31) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC(=O)CC(36) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCC(O)CC(47) origin: Peroxyl_Termination
rxn: C=CC[CH]C(69) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=CCCC(17) + CCC(CC)O[O](22) <=> [CH2]C=CCC(71) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCC(CC)O[O](22) <=> CCCC(C)=O(31) + CCC(CC)OO(27) origin: Disproportionation
rxn: [OH](24) + CCCC(C)OO(26) <=> O(42) + CCC[C](C)OO(54) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> O(42) + CC[CH]C(C)OO(32) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> O(42) + [CH2]C(CCC)OO(33) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> O(42) + [CH2]CCC(C)OO(35) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CCCC(C)OO(26) <=> CCC[C](C)OO(54) + CCCC(C)OO(26) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(35) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(26) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(26) <=> CCC[C](C)OO(54) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(26) <=> CC[CH]C(C)OO(32) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(26) <=> [CH2]C(CCC)OO(33) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(26) <=> [CH2]CCC(C)OO(35) + CCCC(C)O(46) origin: H_Abstraction
rxn: [OH](24) + CCC(CC)OO(27) <=> O(42) + CC[C](CC)OO(58) origin: H_Abstraction
rxn: [OH](24) + CCC(CC)OO(27) <=> O(42) + C[CH]C(CC)OO(37) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CCC(CC)OO(27) <=> CC[C](CC)OO(58) + CCCC(C)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(27) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)OO(27) <=> CC[C](CC)OO(58) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)OO(27) <=> C[CH]C(CC)OO(37) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)OO(27) <=> [CH2]CC(CC)OO(38) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(69) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(64) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCC[CH]COO(63) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> C=CCCC(17) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCCCCO(103) origin: Peroxyl_Termination
rxn: C=CC[CH]C(69) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=CCCC(17) + CCCCCO[O](61) <=> [CH2]C=CCC(71) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCCCCO[O](61) <=> CCCC(C)=O(31) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](24) + C=CCCC(17) <=> O(42) + C=CC[CH]C(69) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + [CH2]C=CCC(71) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + [CH2]CCC=C(72) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + C=[C]CCC(73) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + [CH]=CCCC(74) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> [CH2]C(O)CCC(97) origin: R_Addition_MultipleBond
rxn: [OH](24) + C=CCCC(17) <=> CCC[CH]CO(104) origin: R_Addition_MultipleBond
rxn: O(42) + C=CCCC(17) <=> CCCCCO(103) origin: 1,3_Insertion_ROR
rxn: O(42) + C=CCCC(17) <=> CCCC(C)O(46) origin: 1,3_Insertion_ROR
rxn: C=CC[CH]C(69) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CC(C)OO(34) <=> [CH2]C=CCC(71) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](41) <=> C=CC[CH]C(69) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](41) <=> [CH2]C=CCC(71) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](41) <=> [CH2]CCC=C(72) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)O(46) <=> C=CCCC(17) + CCCC(C)[O](41) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)O(46) <=> C=CCCC(17) + CCCC(C)[O](41) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + CC[CH]CCOO(64) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + CCC[CH]COO(63) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)[O](41) <=> O(42) + CCCC(C)=O(31) origin: Disproportionation
rxn: [OH](24) + CCCC(C)O(46) <=> O(42) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CC[CH]CCOO(64) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CCC[CH]COO(63) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> C[CH]CCCOO(65) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CCCC[CH]OO(84) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> [CH2]CCCCOO(66) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CCCC(C)=O(31) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCC(C)O(46) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)O(46) <=> OO(23) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)O[O](21) + CCCC(C)OO[O](48) <=> oxygen(1) + CCCC(C)[O](41) + CCCC(C)O[O](21) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCC(CC)OO[O](49) <=> oxygen(1) + CCCC(C)[O](41) + CCC(CC)O[O](22) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCOO[O](105) <=> oxygen(1) + CCCC(C)[O](41) + CCCCCO[O](61) origin: Peroxyl_Disproportionation
rxn: OO(23) + OOO(106) <=> [O]O(13) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCC(C)OO(26) <=> [O]O(13) + O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OOO(102) <=> [O]O(13) + O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCC(CC)OO(27) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OOO(107) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOOO(108) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](21) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCC(C)OOO(102) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCCCOOO(108) <=> O(42) + CCCC(C)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCCCOOO(108) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOOO(108) <=> O(42) + CCCCCO[O](61) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition

Details

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:30
Current: Execution time (DD:HH:MM:SS): 00:00:00:31
Reference: Memory used: 701.12 MB
Current: Memory used: 702.72 MB

fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

fragment Passed Edge Comparison ✅

Original model has 33 species.
Test model has 33 species. ✅
Original model has 47 reactions.
Test model has 47 reactions. ✅

Details

Observables Test Case: fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:42
Current: Execution time (DD:HH:MM:SS): 00:00:03:23
Reference: Memory used: 2604.24 MB
Current: Memory used: 2442.36 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 24 reactions.
Test model has 24 reactions. ✅

Details

Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:31
Current: Execution time (DD:HH:MM:SS): 00:00:00:31
Reference: Memory used: 851.43 MB
Current: Memory used: 854.19 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

Details

Observables Test Case: minimal_surface Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

minimal_surface Passed Observable Testing ✅

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Regression Testing Results

⚠️ One or more regression tests failed.
Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:49
Current: Execution time (DD:HH:MM:SS): 00:00:00:49
Reference: Memory used: 747.27 MB
Current: Memory used: 750.94 MB

aromatics Passed Core Comparison ✅

Original model has 15 species.
Test model has 15 species. ✅
Original model has 11 reactions.
Test model has 11 reactions. ✅

aromatics Failed Edge Comparison ❌

Original model has 106 species.
Test model has 106 species. ✅
Original model has 358 reactions.
Test model has 358 reactions. ✅

Non-identical thermo! ❌
original: C1=CC2C=CC=1C=C2
tested: C1=CC2C=CC=1C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
129.39	79.85	22.98	30.09	36.61	42.21	50.22	55.39	65.95
164.90	80.93	22.21	28.97	35.25	40.69	48.70	53.97	64.36

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(1,4-Cyclohexadiene)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(124cyclohexatriene)

Non-identical kinetics! ❌
original:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	4.24	4.69	5.05	5.33	5.79	6.14	6.78	7.23
k(T):	-3.00	-0.74	0.70	1.71	3.07	3.97	5.33	6.15

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(9.943,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.77	5.83	5.88	5.92	5.97	6.02	6.10	6.16
k(T):	-7.44	-4.08	-2.05	-0.69	1.02	2.06	3.46	4.18

kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(18.137,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O
Multiplied by reaction path degeneracy 3.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	4.06	4.76	5.18	5.46	5.81	6.02	6.30	6.44
k(T):	-7.17	-3.66	-1.56	-0.16	1.60	2.65	4.05	4.75

kinetics: Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(3.841,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(19.262,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS
Multiplied by reaction path degeneracy 3.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS in family Disproportionation.
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-4.55	-1.90	-0.23	0.94	2.49	3.50	5.02	5.92
k(T):	-30.48	-21.35	-15.79	-12.03	-7.23	-4.28	-0.16	2.03

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-5.30	-2.46	-0.68	0.57	2.21	3.28	4.87	5.80
k(T):	-31.23	-21.91	-16.23	-12.40	-7.51	-4.50	-0.31	1.91

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(13.089,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(48.686,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-1.38	0.48	1.67	2.52	3.68	4.45	5.66	6.39
k(T):	-27.24	-18.91	-13.84	-10.40	-6.02	-3.30	0.48	2.51

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(7.718,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(43.208,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-0.49	0.99	1.87	2.46	3.19	3.64	4.23	4.52
k(T):	-11.95	-7.61	-5.01	-3.27	-1.10	0.20	1.93	2.80

kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.084,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(23.821,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R
Multiplied by reaction path degeneracy 3.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-0.66	0.85	1.76	2.37	3.13	3.58	4.19	4.49
k(T):	-12.28	-7.86	-5.21	-3.44	-1.23	0.10	1.87	2.75

kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.328,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(24.273,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R
Multiplied by reaction path degeneracy 3.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-4.51	-1.87	-0.20	0.96	2.51	3.52	5.03	5.92
k(T):	-30.44	-21.32	-15.76	-12.01	-7.22	-4.26	-0.16	2.03

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.01,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.606,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-6.18	-3.12	-1.20	0.13	1.88	3.01	4.70	5.67
k(T):	-32.11	-22.57	-16.76	-12.84	-7.84	-4.76	-0.49	1.78

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(14.299,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(49.895,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-8.04	-4.52	-2.32	-0.81	1.18	2.46	4.32	5.39
k(T):	-33.97	-23.97	-17.88	-13.77	-8.54	-5.32	-0.86	1.50

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(16.86,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(52.457,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-4.55	-1.90	-0.23	0.94	2.49	3.50	5.02	5.92
k(T):	-30.48	-21.35	-15.79	-12.03	-7.23	-4.28	-0.16	2.03

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	3.96	4.60	5.07	5.43	5.98	6.39	7.11	7.60
k(T):	-19.49	-12.98	-9.00	-6.29	-2.81	-0.64	2.42	4.08

kinetics: Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(1.036,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0""")
kinetics: Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(33.226,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 9.0 Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R
Multiplied by reaction path degeneracy 9.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 9.0
Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.

Details

Observables Test Case: Aromatics Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:57
Current: Execution time (DD:HH:MM:SS): 00:00:01:57
Reference: Memory used: 845.34 MB
Current: Memory used: 849.59 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 241 reactions.
Test model has 241 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1590 reactions.
Test model has 1590 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: C[CH]CC(C)OO(31) <=> CCC[C](C)OO(81) origin: intra_H_migration
The tested model has 1 reactions that the original model does not have. ❌
rxn: C[CH]CC(C)OO(31) <=> [OH](22) + CCCC(C)=O(28) origin: intra_H_migration

Non-identical kinetics! ❌
original:
rxn: CCC(CC)O[O](37) + CCCCCO[O](36) <=> oxygen(1) + CCC([O])CC(69) + CCCCC[O](67) origin: Peroxyl_Disproportionation
tested:
rxn: CCC(CC)O[O](37) + CCCCCO[O](36) <=> oxygen(1) + CCC([O])CC(67) + CCCCC[O](69) origin: Peroxyl_Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	7.83	7.49	7.23	7.02	6.68	6.42	5.95	5.61
k(T):	3.54	4.28	4.73	5.02	5.39	5.62	5.91	6.06

kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing""")
kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(4.064,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R in family Peroxyl_Disproportionation.""")
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R in family Peroxyl_Disproportionation.

Details

Observables Test Case: liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:02
Current: Execution time (DD:HH:MM:SS): 00:00:01:04
Reference: Memory used: 847.95 MB
Current: Memory used: 851.01 MB

nitrogen Passed Core Comparison ✅

Original model has 41 species.
Test model has 41 species. ✅
Original model has 360 reactions.
Test model has 360 reactions. ✅

nitrogen Passed Edge Comparison ✅

Original model has 133 species.
Test model has 133 species. ✅
Original model has 983 reactions.
Test model has 983 reactions. ✅

Details

Observables Test Case: NC Comparison

✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions!

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:48
Current: Execution time (DD:HH:MM:SS): 00:00:01:55
Reference: Memory used: 734.81 MB
Current: Memory used: 735.63 MB

oxidation Passed Core Comparison ✅

Original model has 59 species.
Test model has 59 species. ✅
Original model has 694 reactions.
Test model has 694 reactions. ✅

oxidation Passed Edge Comparison ✅

Original model has 230 species.
Test model has 230 species. ✅
Original model has 1526 reactions.
Test model has 1526 reactions. ✅

Details

Observables Test Case: Oxidation Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

oxidation Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:39
Current: Execution time (DD:HH:MM:SS): 00:00:00:41
Reference: Memory used: 841.61 MB
Current: Memory used: 839.98 MB

sulfur Passed Core Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 74 reactions.
Test model has 74 reactions. ✅

sulfur Failed Edge Comparison ❌

Original model has 89 species.
Test model has 89 species. ✅
Original model has 227 reactions.
Test model has 227 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary
The tested model has 1 reactions that the original model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

Details

Observables Test Case: SO2 Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

sulfur Passed Observable Testing ✅

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:25
Current: Execution time (DD:HH:MM:SS): 00:00:00:25
Reference: Memory used: 934.89 MB
Current: Memory used: 934.99 MB

superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 21 reactions.
Test model has 21 reactions. ✅

superminimal Passed Edge Comparison ✅

Original model has 18 species.
Test model has 18 species. ✅
Original model has 28 reactions.
Test model has 28 reactions. ✅

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:15
Current: Execution time (DD:HH:MM:SS): 00:00:02:19
Reference: Memory used: 2319.47 MB
Current: Memory used: 2252.85 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

Details

Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:08:38
Current: Execution time (DD:HH:MM:SS): 00:00:10:49
Reference: Memory used: 2432.53 MB
Current: Memory used: 2600.44 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 35 species. ✅
Original model has 131 reactions.
Test model has 146 reactions. ❌
The original model has 1 species that the tested model does not have. ❌
spc: C=CCC(C)OO(89)
The tested model has 1 species that the original model does not have. ❌
spc: CC=O(87)
The original model has 3 reactions that the tested model does not have. ❌
rxn: C[CH]CC(C)OO(37) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(25) origin: H_Abstraction
rxn: oxygen(1) + O(42) <=> [OH](26) + [O]O(13) origin: H_Abstraction
rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> [O]O(13) + C=CCC(C)OO(89) origin: Disproportionation
The tested model has 18 reactions that the original model does not have. ❌
rxn: OO(23) + CCCCCO[O](61) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCCC(12) <=> OO(23) + C=CCCC(17) origin: Disproportionation
rxn: CC=O(87) + [CH2]CC(5) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: [OH](26) + CCCC(C)OO(24) <=> O(42) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [OH](26) + CCCC(C)OO(24) <=> O(42) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: [OH](26) + CCC(CC)OO(25) <=> O(42) + CCC(CC)O[O](21) origin: H_Abstraction
rxn: [OH](26) + CCCCCOO(78) <=> O(42) + CCCCCO[O](61) origin: H_Abstraction
rxn: OO(23) + OO(23) <=> [OH](26) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](26) + CCC(CC)OO(25) <=> O(42) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: OO(23) + C[CH]CCCOO(75) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](26) + CCCCCOO(78) <=> O(42) + C[CH]CCCOO(75) origin: H_Abstraction
rxn: OO(23) + [CH2]CCCCOO(76) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](26) + CCCCCOO(78) <=> O(42) + [CH2]CCCCOO(76) origin: H_Abstraction
rxn: OO(23) + CC[CH]CCOO(74) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](26) + CCCCCOO(78) <=> O(42) + CC[CH]CCOO(74) origin: H_Abstraction

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 90 species.
Test model has 99 species. ❌
Original model has 323 reactions.
Test model has 377 reactions. ❌
The tested model has 9 species that the original model does not have. ❌
spc: CCCCO
spc: CCC(C)O
spc: CC=O(87)
spc: CCCC=O(88)
spc: CCCCO(89)
spc: CC[CH]C(C)O(90)
spc: [CH2]C(O)CCC(91)
spc: C[CH]CC(C)O(92)
spc: [CH2]CCC(C)O(93)
The original model has 7 reactions that the tested model does not have. ❌
rxn: C[CH]CC(C)OO(37) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(25) origin: H_Abstraction
rxn: oxygen(1) + O(42) <=> [OH](26) + [O]O(13) origin: H_Abstraction
rxn: CCC[C](C)OO(58) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(25) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(25) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(36) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(25) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(38) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(25) origin: H_Abstraction
rxn: [H](8) + [OH](26) <=> O(42) origin: R_Recombination
The tested model has 61 reactions that the original model does not have. ❌
rxn: OO(23) + CCCCCO[O](61) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCCC(12) <=> OO(23) + C=CCCC(17) origin: Disproportionation
rxn: CC=O(87) + [CH2]CC(5) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: [OH](26) + CCCC(C)OO(24) <=> O(42) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [OH](26) + CCCC(C)OO(24) <=> O(42) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: [OH](26) + CCC(CC)OO(25) <=> O(42) + CCC(CC)O[O](21) origin: H_Abstraction
rxn: [OH](26) + CCCCCOO(78) <=> O(42) + CCCCCO[O](61) origin: H_Abstraction
rxn: OO(23) + OO(23) <=> [OH](26) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](26) + CCC(CC)OO(25) <=> O(42) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: OO(23) + C[CH]CCCOO(75) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](26) + CCCCCOO(78) <=> O(42) + C[CH]CCCOO(75) origin: H_Abstraction
rxn: OO(23) + [CH2]CCCCOO(76) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](26) + CCCCCOO(78) <=> O(42) + [CH2]CCCCOO(76) origin: H_Abstraction
rxn: OO(23) + CC[CH]CCOO(74) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](26) + CCCCCOO(78) <=> O(42) + CC[CH]CCOO(74) origin: H_Abstraction
rxn: [CH2](3) + CCCC[O](85) <=> CCCC(C)[O](44) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCC(C)[O](86) <=> CCCC(C)[O](44) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCC(C)[O](86) <=> CCCC(C)[O](44) origin: 1,2_Insertion_carbene
rxn: [H](8) + CCCC(C)=O(34) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: [CH3](10) + CCCC=O(88) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](44) <=> CCC[C](C)O(89) origin: intra_H_migration
rxn: CC[CH]C(C)O(90) <=> CCCC(C)[O](44) origin: intra_H_migration
rxn: CCCC(C)[O](44) <=> [CH2]C(O)CCC(91) origin: intra_H_migration
rxn: CCCC(C)[O](44) <=> C[CH]CC(C)O(92) origin: intra_H_migration
rxn: CCCC(C)[O](44) <=> [CH2]CCC(C)O(93) origin: intra_H_migration
rxn: oxygen(1) + CCCC(C)[O](44) <=> [O]O(13) + CCCC(C)=O(34) origin: Disproportionation
rxn: oxygen(1) + CCCC(C)[O](44) <=> CCCC(C)OO[O](49) origin: R_Recombination
rxn: CCCC(C)[O](44) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(47) origin: H_Abstraction
rxn: OO(23) + CCC[CH]COO(73) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCCCOO(78) <=> OO(23) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](26) + CCCC(C)OO(24) <=> O(42) + CCC[C](C)OO(55) origin: H_Abstraction
rxn: [OH](26) + CCCC(C)OO(24) <=> O(42) + CC[CH]C(C)OO(35) origin: H_Abstraction
rxn: [OH](26) + CCCC(C)OO(24) <=> O(42) + [CH2]C(CCC)OO(36) origin: H_Abstraction
rxn: [OH](26) + CCCC(C)OO(24) <=> O(42) + [CH2]CCC(C)OO(38) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> CCC[C](C)OO(55) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> CC[CH]C(C)OO(35) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> [CH2]C(CCC)OO(36) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> [CH2]CCC(C)OO(38) + CCCC(C)O(47) origin: H_Abstraction
rxn: [OH](26) + CCC(CC)OO(25) <=> O(42) + CC[C](CC)OO(59) origin: H_Abstraction
rxn: [OH](26) + CCC(CC)OO(25) <=> O(42) + C[CH]C(CC)OO(31) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(25) <=> CC[C](CC)OO(59) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(25) <=> C[CH]C(CC)OO(31) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(25) <=> [CH2]CC(CC)OO(32) + CCCC(C)O(47) origin: H_Abstraction
rxn: [OH](26) + CCCCCOO(78) <=> O(42) + CCC[CH]COO(73) origin: H_Abstraction
rxn: [OH](26) + CCCCCOO(78) <=> O(42) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CC[CH]CCOO(74) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCC[CH]COO(73) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> C[CH]CCCOO(75) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCCC[CH]OO(84) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> [CH2]CCCCOO(76) + CCCC(C)O(47) origin: H_Abstraction

Details

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:30
Current: Execution time (DD:HH:MM:SS): 00:00:00:30
Reference: Memory used: 699.24 MB
Current: Memory used: 701.92 MB

fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

fragment Passed Edge Comparison ✅

Original model has 33 species.
Test model has 33 species. ✅
Original model has 47 reactions.
Test model has 47 reactions. ✅

Details

Observables Test Case: fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:42
Current: Execution time (DD:HH:MM:SS): 00:00:02:42
Reference: Memory used: 2529.14 MB
Current: Memory used: 2360.64 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 24 reactions.
Test model has 24 reactions. ✅

Details

Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:31
Current: Execution time (DD:HH:MM:SS): 00:00:00:31
Reference: Memory used: 850.53 MB
Current: Memory used: 845.98 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

Details

Observables Test Case: minimal_surface Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

minimal_surface Passed Observable Testing ✅

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[github-actions]

This pull request is being automatically marked as stale because it has not received any interaction in the last 90 days. Please leave a comment if this is still a relevant pull request, otherwise it will automatically be closed in 30 days.

[rwest]

@LekiaAnonim I refashioned your yaml writer test, to compare yaml files that were actually created by running an RMG test run.
It almost worked, but see the last commit, where I had to turn off comparison of the rates. You could try reverting that then run
conda run -n rmg_env15 pytest test/rmgpy/rmg/mainTest.py::TestMain -v --no-cov 2>&1
and you will likely see it fail.
Ideally we'd be able to test the unit conversion or something?

[github-actions]

Regression Testing Results

⚠️ One or more regression tests failed.
Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:56
Current: Execution time (DD:HH:MM:SS): 00:00:00:56
Reference: Memory used: 747.98 MB
Current: Memory used: 750.95 MB

aromatics Passed Core Comparison ✅

Original model has 15 species.
Test model has 15 species. ✅
Original model has 11 reactions.
Test model has 11 reactions. ✅

aromatics Failed Edge Comparison ❌

Original model has 106 species.
Test model has 106 species. ✅
Original model has 358 reactions.
Test model has 358 reactions. ✅

Non-identical thermo! ❌
original: C1=CC2C=CC=1C=C2
tested: C1=CC2C=CC=1C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
164.90	80.93	22.21	28.97	35.25	40.69	48.70	53.97	64.36
129.39	79.85	22.98	30.09	36.61	42.21	50.22	55.39	65.95

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(124cyclohexatriene)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(1,4-Cyclohexadiene)

Non-identical kinetics! ❌
original:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-3.00	-0.74	0.70	1.71	3.07	3.97	5.33	6.15
k(T):	4.24	4.69	5.05	5.33	5.79	6.14	6.78	7.23

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(9.943,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: [H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-7.44	-4.08	-2.05	-0.69	1.02	2.06	3.46	4.18
k(T):	5.77	5.83	5.88	5.92	5.97	6.02	6.10	6.16

kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(18.137,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: [CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-7.17	-3.66	-1.56	-0.16	1.60	2.65	4.05	4.75
k(T):	4.06	4.76	5.18	5.46	5.81	6.02	6.30	6.44

kinetics: Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(19.262,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(3.841,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS in family Disproportionation.
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-30.48	-21.35	-15.79	-12.03	-7.23	-4.28	-0.16	2.03
k(T):	-4.55	-1.90	-0.23	0.94	2.49	3.50	5.02	5.92

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-31.23	-21.91	-16.23	-12.40	-7.51	-4.50	-0.31	1.91
k(T):	-5.30	-2.46	-0.68	0.57	2.21	3.28	4.87	5.80

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(48.686,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(13.089,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-27.24	-18.91	-13.84	-10.40	-6.02	-3.30	0.48	2.51
k(T):	-1.38	0.48	1.67	2.52	3.68	4.45	5.66	6.39

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(43.208,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(7.718,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: [CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-11.95	-7.61	-5.01	-3.27	-1.10	0.20	1.93	2.80
k(T):	-0.49	0.99	1.87	2.46	3.19	3.64	4.23	4.52

kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(23.821,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.084,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-12.28	-7.86	-5.21	-3.44	-1.23	0.10	1.87	2.75
k(T):	-0.66	0.85	1.76	2.37	3.13	3.58	4.19	4.49

kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(24.273,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.328,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-30.44	-21.32	-15.76	-12.01	-7.22	-4.26	-0.16	2.03
k(T):	-4.51	-1.87	-0.20	0.96	2.51	3.52	5.03	5.92

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.606,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.01,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-32.11	-22.57	-16.76	-12.84	-7.84	-4.76	-0.49	1.78
k(T):	-6.18	-3.12	-1.20	0.13	1.88	3.01	4.70	5.67

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(49.895,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(14.299,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-33.97	-23.97	-17.88	-13.77	-8.54	-5.32	-0.86	1.50
k(T):	-8.04	-4.52	-2.32	-0.81	1.18	2.46	4.32	5.39

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(52.457,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(16.86,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-30.48	-21.35	-15.79	-12.03	-7.23	-4.28	-0.16	2.03
k(T):	-4.55	-1.90	-0.23	0.94	2.49	3.50	5.02	5.92

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-19.49	-12.98	-9.00	-6.29	-2.81	-0.64	2.42	4.08
k(T):	3.96	4.60	5.07	5.43	5.98	6.39	7.11	7.60

kinetics: Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(33.226,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 9.0 Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(1.036,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 9.0""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 9.0
Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 9.0

Details

Observables Test Case: Aromatics Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:58
Current: Execution time (DD:HH:MM:SS): 00:00:01:59
Reference: Memory used: 845.51 MB
Current: Memory used: 848.07 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 241 reactions.
Test model has 241 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1590 reactions.
Test model has 1590 reactions. ✅
The original model has 2 reactions that the tested model does not have. ❌
rxn: C[CH]CC(C)OO(31) <=> [OH](22) + CCCC(C)=O(28) origin: intra_H_migration
rxn: C[CH]CCCOO(48) <=> [OH](22) + CCCCC=O(45) origin: intra_H_migration
The tested model has 2 reactions that the original model does not have. ❌
rxn: C[CH]CC(C)OO(33) <=> CCC[C](C)OO(78) origin: intra_H_migration
rxn: CCCC[CH]OO(102) <=> C[CH]CCCOO(48) origin: intra_H_migration

Details

Observables Test Case: liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:03
Current: Execution time (DD:HH:MM:SS): 00:00:01:04
Reference: Memory used: 849.73 MB
Current: Memory used: 851.54 MB

nitrogen Failed Core Comparison ❌

Original model has 41 species.
Test model has 41 species. ✅
Original model has 359 reactions.
Test model has 360 reactions. ❌
The tested model has 1 reactions that the original model does not have. ❌
rxn: HNO(48) + HCO(13) <=> NO(38) + CH2O(18) origin: H_Abstraction

nitrogen Failed Edge Comparison ❌

Original model has 133 species.
Test model has 133 species. ✅
Original model has 981 reactions.
Test model has 983 reactions. ❌
The tested model has 2 reactions that the original model does not have. ❌
rxn: HNO(48) + HCO(13) <=> NO(38) + CH2O(18) origin: H_Abstraction
rxn: HON(T)(83) + HCO(13) <=> NO(38) + CH2O(18) origin: Disproportionation

Details

Observables Test Case: NC Comparison

✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions!

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:50
Current: Execution time (DD:HH:MM:SS): 00:00:01:55
Reference: Memory used: 735.25 MB
Current: Memory used: 737.09 MB

oxidation Passed Core Comparison ✅

Original model has 59 species.
Test model has 59 species. ✅
Original model has 694 reactions.
Test model has 694 reactions. ✅

oxidation Passed Edge Comparison ✅

Original model has 230 species.
Test model has 230 species. ✅
Original model has 1526 reactions.
Test model has 1526 reactions. ✅

Details

Observables Test Case: Oxidation Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

oxidation Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:40
Current: Execution time (DD:HH:MM:SS): 00:00:00:41
Reference: Memory used: 837.65 MB
Current: Memory used: 840.02 MB

sulfur Passed Core Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 74 reactions.
Test model has 74 reactions. ✅

sulfur Failed Edge Comparison ❌

Original model has 89 species.
Test model has 89 species. ✅
Original model has 227 reactions.
Test model has 227 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary
The tested model has 1 reactions that the original model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

Details

Observables Test Case: SO2 Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

sulfur Passed Observable Testing ✅

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:25
Current: Execution time (DD:HH:MM:SS): 00:00:00:25
Reference: Memory used: 930.30 MB
Current: Memory used: 935.44 MB

superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 21 reactions.
Test model has 21 reactions. ✅

superminimal Passed Edge Comparison ✅

Original model has 18 species.
Test model has 18 species. ✅
Original model has 28 reactions.
Test model has 28 reactions. ✅

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:17
Current: Execution time (DD:HH:MM:SS): 00:00:02:18
Reference: Memory used: 2248.56 MB
Current: Memory used: 2311.63 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

Details

Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:15:35
Current: Execution time (DD:HH:MM:SS): 00:00:20:14
Reference: Memory used: 2445.21 MB
Current: Memory used: 3345.70 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 35 species. ✅
Original model has 123 reactions.
Test model has 142 reactions. ❌
The original model has 6 species that the tested model does not have. ❌
spc: CCH2
spc: [CH2]CCC(9)
spc: C=CC(18)
spc: C[CH]C(CC)OO(31)
spc: CC[CH]C(C)OO(35)
spc: CC[CH]CCOO(74)
The tested model has 6 species that the original model does not have. ❌
spc: CCCCCO
spc: CC=O(87)
spc: [CH2]CCC(C)O(93)
spc: CC1CC(C)O1(96)
spc: CC=CC(C)OO(97)
spc: CC(CC(C)OO)OO
The original model has 25 reactions that the tested model does not have. ❌
rxn: C[CH]C(CC)OO(31) <=> CCC(CC)O[O](21) origin: intra_H_migration
rxn: [O]O(13) + C[CH]C(CC)OO(31) <=> oxygen(1) + CCC(CC)OO(25) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(25) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(25) origin: H_Abstraction
rxn: OO(23) + C[CH]C(CC)OO(31) <=> [O]O(13) + CCC(CC)OO(25) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCC(CC)OO(25) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCC(CC)OO(25) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCC(CC)OO(25) <=> C[CH]C(CC)OO(31) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]C(CC)OO(31) <=> C=CCCC(17) + CCC(CC)OO(25) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> C=CCCC(17) + CCC(CC)OO(25) origin: Disproportionation
rxn: CC[CH]C(C)OO(35) <=> CCCC(C)O[O](20) origin: intra_H_migration
rxn: [O]O(13) + CC[CH]C(C)OO(35) <=> oxygen(1) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(24) origin: H_Abstraction
rxn: OO(23) + CC[CH]C(C)OO(35) <=> [O]O(13) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)OO(24) <=> CC[CH]C(C)OO(35) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC[CH]C(C)OO(35) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]C(C)OO(35) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]C(C)OO(35) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[CH]CCOO(74) <=> CCCCCO[O](61) origin: intra_H_migration
rxn: C[CH2](6) + [CH2]CC(5) <=> pentane(2) origin: R_Recombination
rxn: C[CH]CCC(11) <=> C[CH2](6) + C=CC(18) origin: R_Addition_MultipleBond
rxn: [CH3](10) + [CH2]CCC(9) <=> pentane(2) origin: R_Recombination
The tested model has 44 reactions that the original model does not have. ❌
rxn: CCC(CC)O[O](22) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCCC(12) <=> CCCCCOO(78) origin: R_Recombination
rxn: [OH](25) + [OH](25) <=> OO(23) origin: R_Recombination
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + CCCCCO[O](61) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCO[O](61) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [O]O(13) + [CH2]CCCC(12) <=> OO(23) + C=CCCC(17) origin: Disproportionation
rxn: CC=O(87) + [CH2]CC(5) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: [OH](25) + CCCC(C)OO(24) <=> O(42) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [OH](25) + CCCC(C)OO(24) <=> O(42) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: CCCC(C)OO(24) + CCCCCOO(78) <=> O(42) + CCCC(C)[O](44) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(24) <=> [OH](25) + O(42) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(24) <=> [O]O(13) + O(42) + CCCC(C)[O](44) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](25) + CCC(CC)OO(27) <=> O(42) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: OO(23) + CCC(CC)OO(27) <=> [OH](25) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](25) + CCCCCOO(78) <=> O(42) + CCCCCO[O](61) origin: H_Abstraction
rxn: OO(23) + CCCCCOO(78) <=> [OH](25) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + OO(23) <=> [OH](25) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> CC(CC(C)OO)O[O](100) origin: R_Recombination
rxn: CCCC(C)[O](44) <=> [CH2]CCC(C)O(93) origin: intra_H_migration
rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> [O]O(13) + CC=CC(C)OO(97) origin: Disproportionation
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [OH](25) + CCC(CC)OO(27) <=> O(42) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: [OH](25) + CCCCC[O](79) <=> CCCCCOO(78) origin: R_Recombination
rxn: CCCC(C)OO(24) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + C[CH]CCCOO(65) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + C[CH]CCCOO(65) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CCCCCOO(78) <=> O(42) + C[CH]CCCOO(65) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]CCCOO(65) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCCOO(65) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: CCC(CC)OO(27) + CCCCCOO(78) <=> O(42) + CCC([O])CC(41) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OO(27) <=> [O]O(13) + O(42) + CCC([O])CC(41) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + [CH2]CCCCOO(66) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + [CH2]CCCCOO(66) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CCCCCOO(78) <=> O(42) + [CH2]CCCCOO(66) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]CCCCOO(66) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCCOO(66) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CC(C)OO(37) <=> [OH](25) + CC1CC(C)O1(96) origin: Cyclic_Ether_Formation

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 77 species.
Test model has 99 species. ❌
Original model has 262 reactions.
Test model has 386 reactions. ❌
The tested model has 22 species that the original model does not have. ❌
spc: CCCCCO
spc: [CH2]COO(80)
spc: [CH2]CCOO(81)
spc: [CH2]OO(82)
spc: [CH2]CCCOO(83)
spc: CCCC[CH]OO(84)
spc: CCCCO
spc: CCC(C)O
spc: CC=O(87)
spc: CCCC=O(88)
spc: CCCCO(89)
spc: CC[CH]C(C)O(90)
spc: [CH2]C(O)CCC(91)
spc: C[CH]CC(C)O(92)
spc: [CH2]CCC(C)O(93)
spc: C[CH]CCOO(94)
spc: [CH2]C(C)C(C)OO(95)
spc: CC1CC(C)O1(96)
spc: CC=CC(C)OO(97)
spc: C=CCC(C)OO(98)
spc: CC([O])CC(C)O(99)
spc: CC(CC(C)OO)OO
The tested model has 124 reactions that the original model does not have. ❌
rxn: CCC(CC)O[O](22) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCCC(12) <=> CCCCCOO(78) origin: R_Recombination
rxn: [OH](25) + [OH](25) <=> OO(23) origin: R_Recombination
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + CCCCCO[O](61) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCO[O](61) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [O]O(13) + [CH2]CCCC(12) <=> OO(23) + C=CCCC(17) origin: Disproportionation
rxn: CC=O(87) + [CH2]CC(5) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: [OH](25) + CCCC(C)OO(24) <=> O(42) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [OH](25) + CCCC(C)OO(24) <=> O(42) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: CCCC(C)OO(24) + CCCCCOO(78) <=> O(42) + CCCC(C)[O](44) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(24) <=> [OH](25) + O(42) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(24) <=> [O]O(13) + O(42) + CCCC(C)[O](44) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](25) + CCC(CC)OO(27) <=> O(42) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: OO(23) + CCC(CC)OO(27) <=> [OH](25) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](25) + CCCCCOO(78) <=> O(42) + CCCCCO[O](61) origin: H_Abstraction
rxn: OO(23) + CCCCCOO(78) <=> [OH](25) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + OO(23) <=> [OH](25) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> CC(CC(C)OO)O[O](100) origin: R_Recombination
rxn: CCCC(C)[O](44) <=> [CH2]CCC(C)O(93) origin: intra_H_migration
rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> [O]O(13) + CC=CC(C)OO(97) origin: Disproportionation
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [OH](25) + CCC(CC)OO(27) <=> O(42) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: [OH](25) + CCCCC[O](79) <=> CCCCCOO(78) origin: R_Recombination
rxn: CCCC(C)OO(24) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + C[CH]CCCOO(65) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + C[CH]CCCOO(65) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CCCCCOO(78) <=> O(42) + C[CH]CCCOO(65) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]CCCOO(65) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCCOO(65) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: CCC(CC)OO(27) + CCCCCOO(78) <=> O(42) + CCC([O])CC(41) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OO(27) <=> [O]O(13) + O(42) + CCC([O])CC(41) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + [CH2]CCCCOO(66) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + [CH2]CCCCOO(66) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CCCCCOO(78) <=> O(42) + [CH2]CCCCOO(66) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]CCCCOO(66) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCCOO(66) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CC(C)OO(37) <=> [OH](25) + CC1CC(C)O1(96) origin: Cyclic_Ether_Formation
rxn: CC[C](CC)OO(59) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2](3) + CCCCOO(50) <=> CCCCCOO(78) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCCCOO(50) <=> CCCCCOO(78) origin: 1,2_Insertion_carbene
rxn: [H](8) + CCCCCO[O](61) <=> CCCCCOO(78) origin: R_Recombination
rxn: [CH2]COO(80) + [CH2]CC(5) <=> CCCCCOO(78) origin: R_Recombination
rxn: C[CH2](6) + [CH2]CCOO(81) <=> CCCCCOO(78) origin: R_Recombination
rxn: [H](8) + CC[CH]CCOO(64) <=> CCCCCOO(78) origin: R_Recombination
rxn: [CH2]OO(82) + [CH2]CCC(9) <=> CCCCCOO(78) origin: R_Recombination
rxn: [H](8) + CCC[CH]COO(63) <=> CCCCCOO(78) origin: R_Recombination
rxn: [CH3](10) + [CH2]CCCOO(83) <=> CCCCCOO(78) origin: R_Recombination
rxn: [H](8) + C[CH]CCCOO(65) <=> CCCCCOO(78) origin: R_Recombination
rxn: [H](8) + CCCC[CH]OO(84) <=> CCCCCOO(78) origin: R_Recombination
rxn: [H](8) + [CH2]CCCCOO(66) <=> CCCCCOO(78) origin: R_Recombination
rxn: [H](8) + [O]O(13) <=> OO(23) origin: R_Recombination
rxn: [CH2](3) + CCCC[O](85) <=> CCCC(C)[O](44) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCC(C)[O](86) <=> CCCC(C)[O](44) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCC(C)[O](86) <=> CCCC(C)[O](44) origin: 1,2_Insertion_carbene
rxn: [H](8) + CCCC(C)=O(34) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: [CH3](10) + CCCC=O(88) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](44) <=> CCC[C](C)O(89) origin: intra_H_migration
rxn: CC[CH]C(C)O(90) <=> CCCC(C)[O](44) origin: intra_H_migration
rxn: CCCC(C)[O](44) <=> [CH2]C(O)CCC(91) origin: intra_H_migration
rxn: CCCC(C)[O](44) <=> C[CH]CC(C)O(92) origin: intra_H_migration
rxn: [CH2](3) + C[CH]CCOO(94) <=> C[CH]CC(C)OO(37) origin: 1,2_Insertion_carbene
rxn: [CH2]C(C)C(C)OO(95) <=> C[CH]CC(C)OO(37) origin: 1,2_shiftC
rxn: [H](8) + CC=CC(C)OO(97) <=> C[CH]CC(C)OO(37) origin: R_Addition_MultipleBond
rxn: [H](8) + C=CCC(C)OO(98) <=> C[CH]CC(C)OO(37) origin: R_Addition_MultipleBond
rxn: C[CH]OO(52) + C=CC(18) <=> C[CH]CC(C)OO(37) origin: R_Addition_MultipleBond
rxn: CC[CH]C(C)OO(35) <=> C[CH]CC(C)OO(37) origin: intra_H_migration
rxn: [CH2]CCC(C)OO(38) <=> C[CH]CC(C)OO(37) origin: intra_H_migration
rxn: C[CH]CC(C)OO(37) <=> CCC[C](C)OO(54) origin: intra_H_migration
rxn: C[CH]CC(C)OO(37) <=> [CH2]C(CCC)OO(36) origin: intra_H_migration
rxn: C[CH]CC(C)OO(37) <=> CC([O])CC(C)O(99) origin: intra_OH_migration
rxn: [O]O(13) + CC[CH]CCOO(64) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCC[CH]COO(63) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCC[CH]OO(84) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: oxygen(1) + CCCC(C)[O](44) <=> [O]O(13) + CCCC(C)=O(34) origin: Disproportionation
rxn: oxygen(1) + CCCC(C)[O](44) <=> CCCC(C)OO[O](49) origin: R_Recombination
rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> [O]O(13) + C=CCC(C)OO(98) origin: Disproportionation
rxn: CCCC(C)[O](44) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(47) origin: H_Abstraction
rxn: OO(23) + CC[CH]CCOO(64) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + CCC[CH]COO(63) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCCCOO(78) <=> OO(23) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](25) + CCCC(C)OO(24) <=> O(42) + CCC[C](C)OO(54) origin: H_Abstraction
rxn: [OH](25) + CCCC(C)OO(24) <=> O(42) + CC[CH]C(C)OO(35) origin: H_Abstraction
rxn: [OH](25) + CCCC(C)OO(24) <=> O(42) + [CH2]C(CCC)OO(36) origin: H_Abstraction
rxn: [OH](25) + CCCC(C)OO(24) <=> O(42) + [CH2]CCC(C)OO(38) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> CCC[C](C)OO(54) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> CC[CH]C(C)OO(35) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> [CH2]C(CCC)OO(36) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> [CH2]CCC(C)OO(38) + CCCC(C)O(47) origin: H_Abstraction
rxn: [OH](25) + CCC(CC)OO(27) <=> O(42) + CC[C](CC)OO(59) origin: H_Abstraction
rxn: [OH](25) + CCC(CC)OO(27) <=> O(42) + C[CH]C(CC)OO(31) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> CC[C](CC)OO(59) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> C[CH]C(CC)OO(31) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> [CH2]CC(CC)OO(32) + CCCC(C)O(47) origin: H_Abstraction
rxn: [OH](25) + CCCCCOO(78) <=> O(42) + CC[CH]CCOO(64) origin: H_Abstraction
rxn: [OH](25) + CCCCCOO(78) <=> O(42) + CCC[CH]COO(63) origin: H_Abstraction
rxn: [OH](25) + CCCCCOO(78) <=> O(42) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC[CH]CCOO(64) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCC[CH]COO(63) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC[CH]OO(84) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]CCOO(64) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC[CH]COO(63) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC[CH]OO(84) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CC[CH]CCOO(64) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCC[CH]COO(63) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> C[CH]CCCOO(65) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCCC[CH]OO(84) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> [CH2]CCCCOO(66) + CCCC(C)O(47) origin: H_Abstraction

Details

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:30
Current: Execution time (DD:HH:MM:SS): 00:00:00:30
Reference: Memory used: 700.04 MB
Current: Memory used: 702.26 MB

fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

fragment Passed Edge Comparison ✅

Original model has 33 species.
Test model has 33 species. ✅
Original model has 47 reactions.
Test model has 47 reactions. ✅

Details

Observables Test Case: fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:42
Current: Execution time (DD:HH:MM:SS): 00:00:02:42
Reference: Memory used: 2459.66 MB
Current: Memory used: 2311.12 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 24 reactions.
Test model has 24 reactions. ✅

Details

Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:31
Current: Execution time (DD:HH:MM:SS): 00:00:00:31
Reference: Memory used: 851.17 MB
Current: Memory used: 847.73 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

Details

Observables Test Case: minimal_surface Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

minimal_surface Passed Observable Testing ✅

beep boop this comment was written by a bot 🤖

[LekiaAnonim]

pytest test/rmgpy/rmg/mainTest.py::TestMain -v --no-cov 2>&1

We could remove the unit write line from write_cantera in yaml_cantera.py, and allow cantera use its default units.

import cantera as ct
print('Default units:', ct.UnitSystem().units)

Default units: {'activation-energy': 'J / kmol', 'current': 'A', 'energy': 'J', 'length': 'm', 'mass': 'kg', 'pressure': 'Pa', 'quantity': 'kmol', 'temperature': 'K', 'time': 's'}

[github-actions]

Regression Testing Results

⚠️ One or more regression tests failed.
Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:57
Current: Execution time (DD:HH:MM:SS): 00:00:00:57
Reference: Memory used: 748.28 MB
Current: Memory used: 752.80 MB

aromatics Passed Core Comparison ✅

Original model has 15 species.
Test model has 15 species. ✅
Original model has 11 reactions.
Test model has 11 reactions. ✅

aromatics Failed Edge Comparison ❌

Original model has 106 species.
Test model has 106 species. ✅
Original model has 358 reactions.
Test model has 358 reactions. ✅

Non-identical thermo! ❌
original: C1=CC2C=CC=1C=C2
tested: C1=CC2C=CC=1C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
164.90	80.93	22.21	28.97	35.25	40.69	48.70	53.97	64.36
129.39	79.85	22.98	30.09	36.61	42.21	50.22	55.39	65.95

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(124cyclohexatriene)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(1,4-Cyclohexadiene)

Non-identical kinetics! ❌
original:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-3.00	-0.74	0.70	1.71	3.07	3.97	5.33	6.15
k(T):	4.24	4.69	5.05	5.33	5.79	6.14	6.78	7.23

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(9.943,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: [H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-7.44	-4.08	-2.05	-0.69	1.02	2.06	3.46	4.18
k(T):	5.77	5.83	5.88	5.92	5.97	6.02	6.10	6.16

kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(18.137,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: [CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-7.17	-3.66	-1.56	-0.16	1.60	2.65	4.05	4.75
k(T):	4.06	4.76	5.18	5.46	5.81	6.02	6.30	6.44

kinetics: Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(19.262,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(3.841,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS in family Disproportionation.
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-30.48	-21.35	-15.79	-12.03	-7.23	-4.28	-0.16	2.03
k(T):	-4.55	-1.90	-0.23	0.94	2.49	3.50	5.02	5.92

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-31.23	-21.91	-16.23	-12.40	-7.51	-4.50	-0.31	1.91
k(T):	-5.30	-2.46	-0.68	0.57	2.21	3.28	4.87	5.80

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(48.686,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(13.089,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-27.24	-18.91	-13.84	-10.40	-6.02	-3.30	0.48	2.51
k(T):	-1.38	0.48	1.67	2.52	3.68	4.45	5.66	6.39

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(43.208,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(7.718,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: [CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-11.95	-7.61	-5.01	-3.27	-1.10	0.20	1.93	2.80
k(T):	-0.49	0.99	1.87	2.46	3.19	3.64	4.23	4.52

kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(23.821,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.084,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-12.28	-7.86	-5.21	-3.44	-1.23	0.10	1.87	2.75
k(T):	-0.66	0.85	1.76	2.37	3.13	3.58	4.19	4.49

kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(24.273,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.328,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-30.44	-21.32	-15.76	-12.01	-7.22	-4.26	-0.16	2.03
k(T):	-4.51	-1.87	-0.20	0.96	2.51	3.52	5.03	5.92

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.606,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.01,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-32.11	-22.57	-16.76	-12.84	-7.84	-4.76	-0.49	1.78
k(T):	-6.18	-3.12	-1.20	0.13	1.88	3.01	4.70	5.67

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(49.895,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(14.299,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-33.97	-23.97	-17.88	-13.77	-8.54	-5.32	-0.86	1.50
k(T):	-8.04	-4.52	-2.32	-0.81	1.18	2.46	4.32	5.39

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(52.457,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(16.86,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-30.48	-21.35	-15.79	-12.03	-7.23	-4.28	-0.16	2.03
k(T):	-4.55	-1.90	-0.23	0.94	2.49	3.50	5.02	5.92

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-19.49	-12.98	-9.00	-6.29	-2.81	-0.64	2.42	4.08
k(T):	3.96	4.60	5.07	5.43	5.98	6.39	7.11	7.60

kinetics: Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(33.226,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 9.0 Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(1.036,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 9.0""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 9.0
Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 9.0

Details

Observables Test Case: Aromatics Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:57
Current: Execution time (DD:HH:MM:SS): 00:00:01:59
Reference: Memory used: 846.66 MB
Current: Memory used: 851.27 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 241 reactions.
Test model has 241 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1593 reactions.
Test model has 1590 reactions. ❌
The original model has 6 reactions that the tested model does not have. ❌
rxn: CCCC[CH]OO(96) <=> C[CH]CCCOO(60) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(118) <=> [OH](22) + CC(CCC=O)OO(119) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(118) <=> [OH](22) + CC(=O)CCCOO(115) origin: intra_H_migration
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC([O])CC(C)OO(110) + CC([O])CCCOO(122) origin: Peroxyl_Disproportionation
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CC(C)OO(100) + CC(O)CCCOO(152) origin: Peroxyl_Termination
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CCCOO(115) + CC(O)CC(C)OO(143) origin: Peroxyl_Termination
The tested model has 3 reactions that the original model does not have. ❌
rxn: C[CH]CCCOO(63) <=> [OH](22) + CCCCC=O(60) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(118) <=> CC(CC[CH]OO)OO(133) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(118) <=> C[C](CCCOO)OO(132) origin: intra_H_migration

Non-identical kinetics! ❌
original:
rxn: CCC(CC)O[O](35) + CCCCCO[O](37) <=> oxygen(1) + CCC([O])CC(69) + CCCCC[O](67) origin: Peroxyl_Disproportionation
tested:
rxn: CCC(CC)O[O](37) + CCCCCO[O](35) <=> oxygen(1) + CCC([O])CC(67) + CCCCC[O](69) origin: Peroxyl_Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	7.83	7.49	7.23	7.02	6.68	6.42	5.95	5.61
k(T):	3.54	4.28	4.73	5.02	5.39	5.62	5.91	6.06

kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing in family Peroxyl_Disproportionation.""")
kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(4.064,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R in family Peroxyl_Disproportionation.""")
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing in family Peroxyl_Disproportionation.
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R in family Peroxyl_Disproportionation.

Details

Observables Test Case: liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:03
Current: Execution time (DD:HH:MM:SS): 00:00:01:06
Reference: Memory used: 842.40 MB
Current: Memory used: 852.01 MB

nitrogen Passed Core Comparison ✅

Original model has 41 species.
Test model has 41 species. ✅
Original model has 360 reactions.
Test model has 360 reactions. ✅

nitrogen Failed Edge Comparison ❌

Original model has 133 species.
Test model has 133 species. ✅
Original model has 983 reactions.
Test model has 983 reactions. ✅

Non-identical thermo! ❌
original: O1[C]=N1
tested: O1[C]=N1

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
141.64	58.66	12.26	12.27	12.09	11.96	12.26	12.72	12.15
116.46	53.90	11.62	12.71	13.49	13.96	14.14	13.85	13.58

thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(oxirene) + radical(CdJ-NdO)
thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(Cyclopropene) + radical(CdJ-NdO)

Non-identical kinetics! ❌
original:
rxn: NCO(66) <=> O1[C]=N1(126) origin: Intra_R_Add_Endocyclic
tested:
rxn: NCO(66) <=> O1[C]=N1(126) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-66.25	-46.19	-34.19	-26.21	-16.28	-10.36	-2.54	1.31
k(T):	-49.54	-33.65	-24.16	-17.85	-10.01	-5.35	0.80	3.82

kinetics: Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(111.271,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(88.327,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H in family Intra_R_Add_Endocyclic.

Details

Observables Test Case: NC Comparison

✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions!

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:50
Current: Execution time (DD:HH:MM:SS): 00:00:01:59
Reference: Memory used: 734.98 MB
Current: Memory used: 739.39 MB

oxidation Passed Core Comparison ✅

Original model has 59 species.
Test model has 59 species. ✅
Original model has 694 reactions.
Test model has 694 reactions. ✅

oxidation Passed Edge Comparison ✅

Original model has 230 species.
Test model has 230 species. ✅
Original model has 1526 reactions.
Test model has 1526 reactions. ✅

Details

Observables Test Case: Oxidation Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

oxidation Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:39
Current: Execution time (DD:HH:MM:SS): 00:00:00:41
Reference: Memory used: 843.49 MB
Current: Memory used: 848.40 MB

sulfur Passed Core Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 74 reactions.
Test model has 74 reactions. ✅

sulfur Failed Edge Comparison ❌

Original model has 89 species.
Test model has 89 species. ✅
Original model has 227 reactions.
Test model has 227 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary
The tested model has 1 reactions that the original model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

Details

Observables Test Case: SO2 Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

sulfur Passed Observable Testing ✅

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:25
Current: Execution time (DD:HH:MM:SS): 00:00:00:26
Reference: Memory used: 937.22 MB
Current: Memory used: 941.36 MB

superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 21 reactions.
Test model has 21 reactions. ✅

superminimal Passed Edge Comparison ✅

Original model has 18 species.
Test model has 18 species. ✅
Original model has 28 reactions.
Test model has 28 reactions. ✅

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:18
Current: Execution time (DD:HH:MM:SS): 00:00:03:08
Reference: Memory used: 2250.46 MB
Current: Memory used: 2449.43 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

Details

Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:27:20
Current: Execution time (DD:HH:MM:SS): 00:00:16:01
Reference: Memory used: 2490.36 MB
Current: Memory used: 2615.19 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 35 species. ✅
Original model has 144 reactions.
Test model has 143 reactions. ❌
The original model has 3 species that the tested model does not have. ❌
spc: CH3
spc: CCCC(C)O(46)
spc: CCCC=O(94)
The tested model has 3 species that the original model does not have. ❌
spc: [CH2]CCCCOO(66)
spc: CC1CC(C)O1(96)
spc: C=CCC(C)OO(98)
The original model has 10 reactions that the tested model does not have. ❌
rxn: [CH3](10) + CCCC=O(94) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](41) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(25) <=> CCCC(C)O[O](21) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(25) <=> C[CH]CC(C)OO(34) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)OO(24) <=> [CH2]CC(CC)OO(38) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> C[CH]CCCOO(65) + CCCC(C)O(46) origin: H_Abstraction
The tested model has 9 reactions that the original model does not have. ❌
rxn: C[CH]CC(C)OO(34) <=> [OH](26) + CC1CC(C)O1(96) origin: Cyclic_Ether_Formation
rxn: CCCCCO[O](61) <=> [CH2]CCCCOO(66) origin: intra_H_migration
rxn: [O]O(13) + [CH2]CCCCOO(66) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + [CH2]CCCCOO(66) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](26) + CCCCCOO(78) <=> O(42) + [CH2]CCCCOO(66) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]CCCCOO(66) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCCOO(66) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> [O]O(13) + C=CCC(C)OO(98) origin: Disproportionation

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 100 species.
Test model has 99 species. ❌
Original model has 387 reactions.
Test model has 386 reactions. ❌
The original model has 1 species that the tested model does not have. ❌
spc: CCCCCOOOO
The original model has 1 reactions that the tested model does not have. ❌
rxn: oxygen(1) + CCCCCO[O](61) <=> CCCCCOOO[O](77) origin: R_Recombination

Details

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:29
Current: Execution time (DD:HH:MM:SS): 00:00:00:30
Reference: Memory used: 699.88 MB
Current: Memory used: 703.84 MB

fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

fragment Passed Edge Comparison ✅

Original model has 33 species.
Test model has 33 species. ✅
Original model has 47 reactions.
Test model has 47 reactions. ✅

Details

Observables Test Case: fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:43
Current: Execution time (DD:HH:MM:SS): 00:00:03:25
Reference: Memory used: 2399.06 MB
Current: Memory used: 2424.66 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 24 reactions.
Test model has 24 reactions. ✅

Details

Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:31
Current: Execution time (DD:HH:MM:SS): 00:00:00:31
Reference: Memory used: 850.85 MB
Current: Memory used: 855.14 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

******************************************************************************* Error while reading SITE section in chem_annotated-surface.inp starting on line 1: """ SITE SDEN/2.4830E-09/ ! mol/cm^2 """ SITE section defined with no site density

minimal_surface Failed Observable Testing ❌

Errors occurred during observable testing ⚠️

Traceback (most recent call last): File "/home/runner/work/RMG-Py/RMG-Py/rmgpy/tools/regression.py", line 211, in variables_failed = main() File "/home/runner/work/RMG-Py/RMG-Py/rmgpy/tools/regression.py", line 207, in main return run(benchmark, tested, *args) File "/home/runner/work/RMG-Py/RMG-Py/rmgpy/tools/regression.py", line 161, in run case = ObservablesTestCase( File "/home/runner/work/RMG-Py/RMG-Py/rmgpy/tools/observablesregression.py", line 176, in __init__ self.old_sim.load_chemkin_model(old_chemkin_path, File "/home/runner/work/RMG-Py/RMG-Py/rmgpy/tools/canteramodel.py", line 353, in load_chemkin_model parser.convert_mech(chemkin_file, transport_file=transport_file, out_name=out_name, **kwargs) File "/home/runner/miniconda3/envs/rmg_env_without_rms/lib/python3.9/site-packages/cantera/ck2yaml.py", line 2216, in convert_mech raise InputError('\n'.join(parser.handler.errors)) cantera.ck2yaml.InputError: Error while reading SITE section in chem_annotated-surface.inp starting on line 1: """ SITE SDEN/2.4830E-09/ ! mol/cm^2 """ SITE section defined with no site density Please check https://cantera.org/stable/userguide/ck2yaml-tutorial.html#debugging-common-errors-in-ck-files for the correct Chemkin syntax.

beep boop this comment was written by a bot 🤖

[rwest]

@alongd are you modeling plasmas?
I think all the electron calculations are causing problems and I'm tempted to remove it rather than fix it (at least initially).
For the electrochemistry work we will need a couple of charged species (well, for now only H+, and e-) but we haven't been using Cantera for that (yet) - doing it all in RMS.

The current code is adding electrons to molecules that should be neutral, like

- name: O2(2)
  composition: {O: 2, E: 16}

which represents O₂¹⁶⁻

[github-actions]

Regression Testing Results

⚠️ One or more regression tests failed.
Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:56
Current: Execution time (DD:HH:MM:SS): 00:00:00:57
Reference: Memory used: 748.00 MB
Current: Memory used: 755.19 MB

aromatics Passed Core Comparison ✅

Original model has 15 species.
Test model has 15 species. ✅
Original model has 11 reactions.
Test model has 11 reactions. ✅

aromatics Passed Edge Comparison ✅

Original model has 106 species.
Test model has 106 species. ✅
Original model has 358 reactions.
Test model has 358 reactions. ✅

Details

Observables Test Case: Aromatics Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:58
Current: Execution time (DD:HH:MM:SS): 00:00:02:02
Reference: Memory used: 847.35 MB
Current: Memory used: 850.03 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 241 reactions.
Test model has 241 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1590 reactions.
Test model has 1593 reactions. ❌
The original model has 4 reactions that the tested model does not have. ❌
rxn: C[CH]CC(C)OO(33) <=> CCC[C](C)OO(78) origin: intra_H_migration
rxn: CCCC[CH]OO(96) <=> C[CH]CCCOO(60) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(CCC=O)OO(116) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(=O)CCCOO(112) origin: intra_H_migration
The tested model has 7 reactions that the original model does not have. ❌
rxn: C[CH]CC(C)OO(31) <=> [OH](22) + CCCC(C)=O(28) origin: intra_H_migration
rxn: C[CH]CCCOO(63) <=> [OH](22) + CCCCC=O(60) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(118) <=> CC(CC[CH]OO)OO(133) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(118) <=> C[C](CCCOO)OO(132) origin: intra_H_migration
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC([O])CC(C)OO(110) + CC([O])CCCOO(122) origin: Peroxyl_Disproportionation
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CC(C)OO(101) + CC(O)CCCOO(152) origin: Peroxyl_Termination
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CCCOO(115) + CC(O)CC(C)OO(143) origin: Peroxyl_Termination

Non-identical kinetics! ❌
original:
rxn: CCC(CC)O[O](36) + CCCCCO[O](35) <=> oxygen(1) + CCC([O])CC(69) + CCCCC[O](67) origin: Peroxyl_Disproportionation
tested:
rxn: CCC(CC)O[O](37) + CCCCCO[O](36) <=> oxygen(1) + CCC([O])CC(67) + CCCCC[O](69) origin: Peroxyl_Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	7.83	7.49	7.23	7.02	6.68	6.42	5.95	5.61
k(T):	3.54	4.28	4.73	5.02	5.39	5.62	5.91	6.06

kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing in family Peroxyl_Disproportionation.""")
kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(4.064,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R in family Peroxyl_Disproportionation.""")
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing in family Peroxyl_Disproportionation.
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R in family Peroxyl_Disproportionation.

Details

Observables Test Case: liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:03
Current: Execution time (DD:HH:MM:SS): 00:00:01:23
Reference: Memory used: 849.52 MB
Current: Memory used: 852.21 MB

nitrogen Failed Core Comparison ❌

Original model has 41 species.
Test model has 41 species. ✅
Original model has 360 reactions.
Test model has 359 reactions. ❌
The original model has 1 reactions that the tested model does not have. ❌
rxn: HNO(48) + HCO(13) <=> NO(38) + CH2O(18) origin: H_Abstraction

nitrogen Failed Edge Comparison ❌

Original model has 133 species.
Test model has 133 species. ✅
Original model has 983 reactions.
Test model has 981 reactions. ❌

Non-identical thermo! ❌
original: O1[C]=N1
tested: O1[C]=N1

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
141.64	58.66	12.26	12.27	12.09	11.96	12.26	12.72	12.15
116.46	53.90	11.62	12.71	13.49	13.96	14.14	13.85	13.58

thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(oxirene) + radical(CdJ-NdO)
thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(Cyclopropene) + radical(CdJ-NdO)
The original model has 2 reactions that the tested model does not have. ❌
rxn: HNO(48) + HCO(13) <=> NO(38) + CH2O(18) origin: H_Abstraction
rxn: HON(T)(83) + HCO(13) <=> NO(38) + CH2O(18) origin: Disproportionation

Non-identical kinetics! ❌
original:
rxn: NCO(66) <=> O1[C]=N1(126) origin: Intra_R_Add_Endocyclic
tested:
rxn: NCO(66) <=> O1[C]=N1(126) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-66.25	-46.19	-34.19	-26.21	-16.28	-10.36	-2.54	1.31
k(T):	-49.54	-33.65	-24.16	-17.85	-10.01	-5.35	0.80	3.82

kinetics: Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(111.271,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(88.327,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H in family Intra_R_Add_Endocyclic.

Details

Observables Test Case: NC Comparison

✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions!

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:52
Current: Execution time (DD:HH:MM:SS): 00:00:02:24
Reference: Memory used: 735.47 MB
Current: Memory used: 737.78 MB

oxidation Passed Core Comparison ✅

Original model has 59 species.
Test model has 59 species. ✅
Original model has 694 reactions.
Test model has 694 reactions. ✅

oxidation Passed Edge Comparison ✅

Original model has 230 species.
Test model has 230 species. ✅
Original model has 1526 reactions.
Test model has 1526 reactions. ✅

Details

Observables Test Case: Oxidation Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

oxidation Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:40
Current: Execution time (DD:HH:MM:SS): 00:00:00:46
Reference: Memory used: 843.56 MB
Current: Memory used: 842.96 MB

sulfur Passed Core Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 74 reactions.
Test model has 74 reactions. ✅

sulfur Failed Edge Comparison ❌

Original model has 89 species.
Test model has 89 species. ✅
Original model has 227 reactions.
Test model has 227 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary
The tested model has 1 reactions that the original model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

Details

Observables Test Case: SO2 Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

sulfur Passed Observable Testing ✅

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:26
Current: Execution time (DD:HH:MM:SS): 00:00:00:26
Reference: Memory used: 934.87 MB
Current: Memory used: 938.80 MB

superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 21 reactions.
Test model has 21 reactions. ✅

superminimal Passed Edge Comparison ✅

Original model has 18 species.
Test model has 18 species. ✅
Original model has 28 reactions.
Test model has 28 reactions. ✅

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:04
Current: Execution time (DD:HH:MM:SS): 00:00:02:18
Reference: Memory used: 2420.40 MB
Current: Memory used: 2271.00 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

Details

Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:24:34
Current: Execution time (DD:HH:MM:SS): 00:00:12:31
Reference: Memory used: 3007.58 MB
Current: Memory used: 2614.56 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 35 species. ✅
Original model has 173 reactions.
Test model has 143 reactions. ❌
The original model has 2 species that the tested model does not have. ❌
spc: CH3
spc: [CH2]CCC(C)O(93)
The tested model has 2 species that the original model does not have. ❌
spc: CCH2
spc: [CH2]CCCCOO(66)
The original model has 38 reactions that the tested model does not have. ❌
rxn: oxygen(1) + O(42) <=> [OH](24) + [O]O(13) origin: H_Abstraction
rxn: [OH](24) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: [OH](24) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: CCCC(C)[O](44) <=> [CH2]CCC(C)O(93) origin: intra_H_migration
rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](24) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCCCOO(78) origin: Disproportionation
The tested model has 8 reactions that the original model does not have. ❌
rxn: CCCCCO[O](61) <=> [CH2]CCCCOO(66) origin: intra_H_migration
rxn: [O]O(13) + [CH2]CCCCOO(66) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + [CH2]CCCCOO(66) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + [CH2]CCCCOO(66) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]CCCCOO(66) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCCOO(66) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH2](6) + [CH2]CC(5) <=> pentane(2) origin: R_Recombination

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 107 species.
Test model has 99 species. ❌
Original model has 549 reactions.
Test model has 386 reactions. ❌
The original model has 8 species that the tested model does not have. ❌
spc: CCCCCOOOO(101)
spc: CCCC(C)OOO(102)
spc: CCCCCO(103)
spc: CCC[CH]CO(104)
spc: CCCCCOOO
spc: OOO(106)
spc: CCC(CC)OOO(107)
spc: CCCCCOOO(108)
The original model has 163 reactions that the tested model does not have. ❌
rxn: oxygen(1) + O(42) <=> [OH](24) + [O]O(13) origin: H_Abstraction
rxn: [OH](24) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: [OH](24) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(65) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](24) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCCCOO(78) origin: Disproportionation
rxn: [H](8) + [OH](24) <=> O(42) origin: R_Recombination
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + O(42) + CCCCC=O(62) origin: Peroxyl_Termination
rxn: [O]O(13) + CCCCCO[O](61) <=> CCCCCOOOO(101) origin: R_Recombination
rxn: [O]O(13) + CCCC(C)[O](44) <=> OO(23) + CCCC(C)=O(34) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](44) <=> oxygen(1) + CCCC(C)O(47) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](44) <=> CCCC(C)OOO(102) origin: R_Recombination
rxn: C=CC[CH]C(69) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(69) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC(=O)CC(30) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCC(O)CC(46) origin: Peroxyl_Termination
rxn: C=CC[CH]C(69) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=CCCC(17) + CCC(CC)O[O](22) <=> [CH2]C=CCC(71) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)O[O](22) <=> CCCC(C)=O(34) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)=O(34) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCCC(C)O(47) origin: Peroxyl_Termination
rxn: C=CC[CH]C(69) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)O[O](21) <=> [CH2]C=CCC(71) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)O[O](21) <=> CCCC(C)=O(34) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CC(C)OO(37) + CCCC(C)OO(26) <=> CCC[C](C)OO(54) + CCCC(C)OO(26) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(36) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(38) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: C[CH]CC(C)OO(37) + CCC(CC)OO(27) <=> CC[C](CC)OO(58) + CCCC(C)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(69) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(71) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C=[C]CCC(73) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH]=CCCC(74) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(64) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCC[CH]COO(63) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(62) + CCCCCO(103) origin: Peroxyl_Termination
rxn: C=CC[CH]C(69) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=CCCC(17) + CCCCCO[O](61) <=> [CH2]C=CCC(71) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCO[O](61) <=> CCCC(C)=O(34) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](24) + C=CCCC(17) <=> O(42) + C=CC[CH]C(69) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + [CH2]C=CCC(71) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + [CH2]CCC=C(72) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + C=[C]CCC(73) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + [CH]=CCCC(74) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> [CH2]C(O)CCC(91) origin: R_Addition_MultipleBond
rxn: [OH](24) + C=CCCC(17) <=> CCC[CH]CO(104) origin: R_Addition_MultipleBond
rxn: O(42) + C=CCCC(17) <=> CCCCCO(103) origin: 1,3_Insertion_ROR
rxn: O(42) + C=CCCC(17) <=> CCCC(C)O(47) origin: 1,3_Insertion_ROR
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> C=CC[CH]C(69) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> [CH2]C=CCC(71) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> [CH2]CCC=C(72) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)O(47) <=> C=CCCC(17) + CCCC(C)[O](44) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)O(47) <=> C=CCCC(17) + CCCC(C)[O](44) origin: H_Abstraction
rxn: C=CC[CH]C(69) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CC(C)OO(37) <=> [CH2]C=CCC(71) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)[O](44) <=> O(42) + CCCC(C)=O(34) origin: Disproportionation
rxn: [OH](24) + CCCC(C)O(47) <=> O(42) + CCCC(C)[O](44) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + CCCC(C)O(47) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)O(47) <=> OO(23) + CCCC(C)[O](44) origin: H_Abstraction
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CCCC(C)=O(34) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)O[O](21) + CCC(CC)OO[O](48) <=> oxygen(1) + CCCC(C)[O](44) + CCC(CC)O[O](22) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCC(C)OO[O](49) <=> oxygen(1) + CCCC(C)[O](44) + CCCC(C)O[O](21) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCOO[O](105) <=> oxygen(1) + CCCC(C)[O](44) + CCCCCO[O](61) origin: Peroxyl_Disproportionation
rxn: OO(23) + OOO(106) <=> [O]O(13) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCC(CC)OO(27) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OOO(107) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCC(C)OO(26) <=> [O]O(13) + O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OOO(102) <=> [O]O(13) + O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOOO(108) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCC(C)OOO(102) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCCCOOO(108) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](21) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCCCOOO(108) <=> O(42) + CCCC(C)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOOO(108) <=> O(42) + CCCCCO[O](61) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition

Details

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:29
Current: Execution time (DD:HH:MM:SS): 00:00:00:29
Reference: Memory used: 700.01 MB
Current: Memory used: 703.72 MB

fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

fragment Passed Edge Comparison ✅

Original model has 33 species.
Test model has 33 species. ✅
Original model has 47 reactions.
Test model has 47 reactions. ✅

Details

Observables Test Case: fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:19
Current: Execution time (DD:HH:MM:SS): 00:00:02:43
Reference: Memory used: 2434.62 MB
Current: Memory used: 2357.35 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 24 reactions.
Test model has 24 reactions. ✅

Details

Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:30
Current: Execution time (DD:HH:MM:SS): 00:00:00:31
Reference: Memory used: 851.12 MB
Current: Memory used: 853.11 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

******************************************************************************* Error while reading SITE section in chem_annotated-surface.inp starting on line 1: """ SITE SDEN/2.4830E-09/ ! mol/cm^2 """ SITE section defined with no site density

minimal_surface Failed Observable Testing ❌

Errors occurred during observable testing ⚠️

Traceback (most recent call last): File "/home/runner/work/RMG-Py/RMG-Py/rmgpy/tools/regression.py", line 211, in variables_failed = main() File "/home/runner/work/RMG-Py/RMG-Py/rmgpy/tools/regression.py", line 207, in main return run(benchmark, tested, *args) File "/home/runner/work/RMG-Py/RMG-Py/rmgpy/tools/regression.py", line 161, in run case = ObservablesTestCase( File "/home/runner/work/RMG-Py/RMG-Py/rmgpy/tools/observablesregression.py", line 176, in __init__ self.old_sim.load_chemkin_model(old_chemkin_path, File "/home/runner/work/RMG-Py/RMG-Py/rmgpy/tools/canteramodel.py", line 353, in load_chemkin_model parser.convert_mech(chemkin_file, transport_file=transport_file, out_name=out_name, **kwargs) File "/home/runner/miniconda3/envs/rmg_env_without_rms/lib/python3.9/site-packages/cantera/ck2yaml.py", line 2216, in convert_mech raise InputError('\n'.join(parser.handler.errors)) cantera.ck2yaml.InputError: Error while reading SITE section in chem_annotated-surface.inp starting on line 1: """ SITE SDEN/2.4830E-09/ ! mol/cm^2 """ SITE section defined with no site density Please check https://cantera.org/stable/userguide/ck2yaml-tutorial.html#debugging-common-errors-in-ck-files for the correct Chemkin syntax.

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