Lithium rebase #667

ssun30 · 2024-09-24T22:24:44Z

This PR is intended to replace PR #605 . PR #648 introduced a lot of AEC and BAC values that conflict with those introduced in the original lithium branch. As a result, rebasing it onto the latest main could be a chore. I have separated lithium branch into two parts:

This branch, which includes all the changes necessary to make the echem-rebase branch of RMG-Py function properly.
Another branch that contains all the AECs, BACs, and new reference sets. It has not been rebased onto the latest main yet due to the large amount of conflicts.

I have created a backup branch that contains all the commits in lithium, but with commits involving quantum data moved to the end.

This PR also includes several new commits necessary to make CO2 reduction models.

The intention is to merge both this branch and the echem-rebase branch so we can get a minimum viable product that can do Li and CO2RR model generation.

ssun30 · 2024-09-24T22:49:07Z

@mjohnson541 I realized that certain unit tests, such as aeTest and corrTest require the new reference sets and BAC/AEC values to pass. I temporarily ignored those to pass the CI tests. But eventually we need to reconcile those new values with PR #648.

Currently these discrepancies affect this commit where the test values for Petersson and Melius type BACs were changed.

github-actions · 2024-10-09T08:23:57Z

Regression Testing Results

cat: write error: Resource temporarily unavailable
WARNING:root:Initial mole fractions do not sum to one; normalizing.
cat: write error: Resource temporarily unavailable
⚠️ 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): 00:00:01:10
Current: Execution time (DD:HH:MM:SS): 00:00:01:07
Reference: Memory used: 2755.80 MB
Current: Memory used: 2783.34 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

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): 00:00:02:15
Current: Execution time (DD:HH:MM:SS): 00:00:02:21
Reference: Memory used: 2890.90 MB
Current: Memory used: 2894.23 MB

liquid_oxidation Failed Core Comparison ❌

Original model has 37 species.
Test model has 37 species. ✅
Original model has 215 reactions.
Test model has 241 reactions. ❌
The original model has 8 species that the tested model does not have. ❌
spc: CCH2
spc: [CH2]CCC(9)
spc: C=CCCC(17)
spc: CCOO
spc: CCOO(36)
spc: CCCCC=O(106)
spc: CCCCCO
spc: C[CH]CCCO(157)
The tested model has 8 species that the original model does not have. ❌
spc: C=CC(18)
spc: C[CH]CCCOO(63)
spc: CC(CCCOO)OO
spc: CC(C[CH]COO)OO(118)
spc: CC(CCCOO)OO(121)
spc: [CH2]CCC(C)O(151)
spc: CCC(170)
spc: CCCO
The original model has 75 reactions that the tested model does not have. ❌
rxn: C[CH2](6) + [CH2]CC(5) <=> pentane(2) origin: R_Recombination
rxn: CCO[O](31) <=> oxygen(1) + C[CH2](6) origin: R_Recombination
rxn: oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: CCCC(C)O[O](20) <=> [O]O(13) + C=CCCC(17) origin: HO2_Elimination_from_PeroxyRadical
rxn: oxygen(1) + [CH2]CCCC(12) <=> [O]O(13) + C=CCCC(17) origin: Disproportionation
rxn: CCCCCO[O](104) <=> [O]O(13) + C=CCCC(17) origin: HO2_Elimination_from_PeroxyRadical
rxn: CC[CH]CC(7) + [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) + [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) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCCC(12) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34) origin: Disproportionation
rxn: [O]O(13) + C[CH2](6) <=> CCOO(36) origin: R_Recombination
rxn: CCOO(36) + CC[CH]CC(7) <=> CCO[O](31) + pentane(2) origin: H_Abstraction
rxn: CCOO(36) + C[CH]CCC(11) <=> CCO[O](31) + pentane(2) origin: H_Abstraction
rxn: CCOO(36) + [CH2]CCCC(12) <=> CCO[O](31) + pentane(2) origin: H_Abstraction
rxn: [O]O(13) + CCO[O](31) <=> oxygen(1) + CCOO(36) origin: H_Abstraction
rxn: CCOO(36) + CCCC(C)O[O](20) <=> CCO[O](31) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCOO(36) + C[CH]CC(C)OO(42) <=> CCO[O](31) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCOO(36) + CCC(CC)O[O](29) <=> CCO[O](31) + CCC(CC)OO(34) origin: H_Abstraction
rxn: CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + CC=CCC(16) origin: Disproportionation
rxn: CCO[O](31) + CC[CH]CC(7) <=> CCOO(36) + CC=CCC(16) origin: Disproportionation
rxn: CCO[O](31) + [CH2]CCCC(12) <=> CCOO(36) + C=CCCC(17) origin: Disproportionation
rxn: CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation
rxn: [CH2]CCCC(12) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: C[CH]CCC(11) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: CCO[O](31) + CCCOO(35) <=> CCOO(36) + CCCO[O](30) origin: H_Abstraction
rxn: C[CH2](6) + [CH2]CCOO(77) <=> CCCCCOO(105) origin: R_Recombination
rxn: [O]O(13) + C[CH]CCC(11) <=> OO(21) + C=CCCC(17) origin: Disproportionation
rxn: [O]O(13) + [CH2]CCCC(12) <=> OO(21) + C=CCCC(17) origin: Disproportionation
rxn: OO(21) + CCO[O](31) <=> [O]O(13) + CCOO(36) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](104) <=> oxygen(1) + [OH](22) + CCCCC[O](127) origin: Peroxyl_Disproportionation
rxn: [OH](22) + CCCCC[O](127) <=> CCCCCOO(105) origin: R_Recombination
rxn: CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](104) + CCCCCO[O](104) <=> oxygen(1) + CCCCC[O](127) + CCCCC[O](127) origin: Peroxyl_Disproportionation
rxn: [O]O(13) + CCO[O](31) <=> oxygen(1) + O(62) + CC=O(85) origin: Peroxyl_Termination
rxn: CCOO(36) + CCCC(C)OO(24) <=> O(62) + CCO[O](31) + CCCC(C)[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(24) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(34) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCC(CC)O[O](29) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCOO(36) + CCCCCOO(105) <=> O(62) + CCO[O](31) + CCCCC[O](127) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(105) + CCCCCOO(105) <=> O(62) + CCCCC[O](127) + CCCCCO[O](104) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(105) + CC(CC(C)OO)OO(126) <=> O(62) + CCCCC[O](127) + CC(CC(C)OO)O[O](103) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(21) + CCOO(36) <=> [OH](22) + O(62) + CCO[O](31) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(35) + CCCCCOO(105) <=> O(62) + CCCO[O](30) + CCCCC[O](127) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(21) + CCCCCOO(105) <=> [O]O(13) + O(62) + CCCCC[O](127) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCO[O](30) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CCOO(77) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation
rxn: CCCO[O](30) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CCOO(77) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation
rxn: [OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17) origin: Disproportionation
rxn: [OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17) origin: Disproportionation
rxn: CCCCCO[O](104) <=> [OH](22) + CCCCC=O(106) origin: intra_H_migration
rxn: [O]O(13) + CCCCCO[O](104) <=> oxygen(1) + O(62) + CCCCC=O(106) origin: Peroxyl_Termination
rxn: oxygen(1) + CCCCC[O](127) <=> [O]O(13) + CCCCC=O(106) origin: Disproportionation
rxn: [O]O(13) + CCCCC[O](127) <=> OO(21) + CCCCC=O(106) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2) origin: Disproportionation
rxn: CCCCC[O](127) + CCCC(C)O[O](20) <=> CCCCC=O(106) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCCC[O](127) + CCC(CC)O[O](29) <=> CCCCC=O(106) + CCC(CC)OO(34) origin: Disproportionation
rxn: CCCCC[O](127) + CCCCCO[O](104) <=> CCCCC=O(106) + CCCCCOO(105) origin: Disproportionation
rxn: CCCCC[O](127) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: [OH](22) + CCCCC[O](127) <=> O(62) + CCCCC=O(106) origin: Disproportionation
rxn: CCCO[O](30) + CCCCC[O](127) <=> CCCOO(35) + CCCCC=O(106) origin: Disproportionation
rxn: CCCCC[O](127) + C[CH]CC(C)OO(42) <=> CCCCC=O(106) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2) origin: Disproportionation
rxn: CCCCC[O](127) <=> C[CH]CCCO(157) origin: intra_H_migration
rxn: [CH2]CCOO(77) + CCCCC[O](127) <=> CCCOO(35) + CCCCC=O(106) origin: Disproportionation
The tested model has 101 reactions that the original model does not have. ❌
rxn: CCCCCO[O](35) <=> C[CH]CCCOO(63) origin: intra_H_migration
rxn: [O]O(13) + C[CH]CCCOO(63) <=> oxygen(1) + CCCCCOO(38) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(38) <=> C[CH]CCCOO(63) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(63) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(38) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(38) <=> C[CH]CCCOO(63) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(63) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(38) origin: H_Abstraction
rxn: C[CH]CCCOO(63) + CCC(CC)OO(42) <=> CCC(CC)O[O](37) + CCCCCOO(38) origin: H_Abstraction
rxn: C[CH]CCC(11) + C[CH]CCCOO(63) <=> CC=CCC(16) + CCCCCOO(38) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CCCOO(63) <=> CC=CCC(16) + CCCCCOO(38) origin: Disproportionation
rxn: C[CH]CCCOO(63) + CCCCCOO(38) <=> CCCCCO[O](35) + CCCCCOO(38) origin: H_Abstraction
rxn: C[CH]CCCOO(63) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CCCCCOO(38) origin: H_Abstraction
rxn: oxygen(1) + C[CH]CCCOO(63) <=> CC(CCCOO)O[O](108) origin: R_Recombination
rxn: CC[CH]CC(7) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2) origin: H_Abstraction
rxn: [O]O(13) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CCCC(C)O[O](20) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]CC(C)OO(32) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCC(CC)O[O](37) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCC(CC)OO(42) origin: H_Abstraction
rxn: CCCCCO[O](35) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38) origin: H_Abstraction
rxn: C[CH]CCCOO(63) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38) origin: H_Abstraction
rxn: CC(CCCOO)O[O](108) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: OO(21) + C[CH]CCCOO(63) <=> [O]O(13) + CCCCCOO(38) origin: H_Abstraction
rxn: CC(CCCOO)O[O](108) <=> CC(C[CH]COO)OO(118) origin: intra_H_migration
rxn: [O]O(13) + C[CH]CCCOO(63) <=> CC(CCCOO)OO(121) origin: R_Recombination
rxn: [O]O(13) + CC(C[CH]COO)OO(118) <=> oxygen(1) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CC(C[CH]COO)OO(118) + pentane(2) <=> CC[CH]CC(7) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CC(C[CH]COO)OO(118) + pentane(2) <=> C[CH]CCC(11) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(C[CH]COO)OO(118) + pentane(2) origin: H_Abstraction
rxn: OO(21) + CC(CCCOO)O[O](108) <=> [O]O(13) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: OO(21) + CC(C[CH]COO)OO(118) <=> [O]O(13) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CC(C[CH]COO)OO(118) + CCC(CC)OO(42) <=> CCC(CC)O[O](37) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: C[CH]CCC(11) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CC[CH]CC(7) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CC[CH]CC(7) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CC(C[CH]COO)OO(118) + CCCCCOO(38) <=> CCCCCO[O](35) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: C[CH]CC(C)OO(32) + CCCCCOO(38) <=> C[CH]CCCOO(63) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(32) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CC(C[CH]COO)OO(118) + CCCCCOO(38) <=> C[CH]CCCOO(63) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CC(C[CH]COO)OO(118) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CC(C[CH]COO)OO(118) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: [OH](22) + CCCCCOO(38) <=> O(40) + C[CH]CCCOO(63) origin: H_Abstraction
rxn: [OH](22) + CC(CCCOO)OO(121) <=> O(40) + CC(CCCOO)O[O](108) origin: H_Abstraction
rxn: [OH](22) + CC(CCCOO)OO(121) <=> O(40) + CC(C[CH]COO)OO(118) origin: H_Abstraction
rxn: OO(21) + CC(CCCOO)OO(121) <=> [OH](22) + O(40) + CC(CCCOO)O[O](108) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(24) + CC(CCCOO)OO(121) <=> O(40) + CCCC(C)[O](39) + CC(CCCOO)O[O](108) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)[O](39) <=> [CH2]CCC(C)O(151) origin: intra_H_migration
rxn: oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(18) origin: Disproportionation
rxn: [O]O(13) + [CH2]CC(5) <=> OO(21) + C=CC(18) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCCC(12) <=> 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) + CC[CH]CC(7) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: [CH2]CC(5) + CCC(CC)O[O](37) <=> C=CC(18) + CCC(CC)OO(42) origin: Disproportionation
rxn: [CH2]CC(5) + CCCCCO[O](35) <=> C=CC(18) + CCCCCOO(38) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CC(C)OO(32) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CCCOO(63) <=> C=CC(18) + CCCCCOO(38) origin: Disproportionation
rxn: [CH2]CC(5) + CC(CC(C)OO)O[O](90) <=> C=CC(18) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: [CH2]CC(5) + CC(CCCOO)O[O](108) <=> C=CC(18) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: [CH2]CC(5) + pentane(2) <=> CCC(170) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]CC(5) + pentane(2) <=> CCC(170) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC(170) + [CH2]CCCC(12) <=> [CH2]CC(5) + pentane(2) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(170) origin: H_Abstraction
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(170) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]CC(7) <=> CCC(170) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC(5) + CCCC(C)OO(24) <=> CCC(170) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCC(C)OO(24) <=> CCC(170) + C[CH]CC(C)OO(32) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC(CC)OO(42) <=> CCC(170) + CCC(CC)O[O](37) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(38) <=> CCC(170) + CCCCCO[O](35) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(38) <=> CCC(170) + C[CH]CCCOO(63) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CC(C)OO)OO(109) <=> CCC(170) + CC(CC(C)OO)O[O](90) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CCCOO)OO(121) <=> CCC(170) + CC(CCCOO)O[O](108) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CCCOO)OO(121) <=> CCC(170) + CC(C[CH]COO)OO(118) origin: H_Abstraction
rxn: OO(21) + [CH2]CC(5) <=> [O]O(13) + CCC(170) origin: H_Abstraction
rxn: [OH](22) + CCC(170) <=> O(40) + [CH2]CC(5) origin: H_Abstraction
rxn: [CH2]CC(5) + [CH2]CC(5) <=> C=CC(18) + CCC(170) origin: Disproportionation
rxn: CCCO[O](166) <=> [O]O(13) + C=CC(18) origin: HO2_Elimination_from_PeroxyRadical
rxn: [CH2]CC(5) + CC(C[CH]COO)OO(118) <=> C=CC(18) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: [OH](22) + [CH2]CC(5) <=> O(40) + C=CC(18) origin: Disproportionation
rxn: [O]O(13) + CCCO[O](166) <=> oxygen(1) + [OH](22) + CCC[O](188) origin: Peroxyl_Disproportionation
rxn: CCCO[O](166) + CCCC(C)O[O](20) <=> oxygen(1) + CCC[O](188) + CCCC(C)[O](39) origin: Peroxyl_Disproportionation
rxn: CCCO[O](166) + CCCO[O](166) <=> oxygen(1) + CCC[O](188) + CCC[O](188) origin: Peroxyl_Disproportionation
rxn: CCCOO(174) + C[CH]CCCOO(63) <=> CCCO[O](166) + CCCCCOO(38) origin: H_Abstraction
rxn: CCCOO(174) + CC(CCCOO)O[O](108) <=> CCCO[O](166) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CCCOO(174) + CC(C[CH]COO)OO(118) <=> CCCO[O](166) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCO[O](166) <=> C=CC(18) + CCCOO(174) origin: Disproportionation
rxn: [CH2]CC(5) + CCCOO(174) <=> CCCO[O](166) + CCC(170) origin: H_Abstraction
rxn: [OH](22) + CCC[O](188) <=> CCCOO(174) origin: R_Recombination
rxn: CCCOO(174) + CCCC(C)OO(24) <=> O(40) + CCC[O](188) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(174) + CCC(CC)OO(42) <=> O(40) + CCC[O](188) + CCC(CC)O[O](37) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(174) + CCCCCOO(38) <=> O(40) + CCC[O](188) + CCCCCO[O](35) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2]CCOO(93) + CCCCCOO(38) <=> CCCOO(174) + C[CH]CCCOO(63) origin: H_Abstraction
rxn: CCCOO(174) + CC(CC(C)OO)OO(109) <=> O(40) + CCC[O](188) + CC(CC(C)OO)O[O](90) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2]CCOO(93) + CC(CCCOO)OO(121) <=> CCCOO(174) + CC(CCCOO)O[O](108) origin: H_Abstraction
rxn: CCCOO(174) + CC(CCCOO)OO(121) <=> O(40) + CCC[O](188) + CC(CCCOO)O[O](108) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(21) + CCCOO(174) <=> [O]O(13) + O(40) + CCC[O](188) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2]CCOO(93) + CCC(170) <=> [CH2]CC(5) + CCCOO(174) origin: H_Abstraction
rxn: [CH2]CC(5) + [CH2]CCOO(93) <=> C=CC(18) + CCCOO(174) origin: Disproportionation
rxn: CCCOO(174) + CCCOO(174) <=> O(40) + CCC[O](188) + CCCO[O](166) origin: Bimolec_Hydroperoxide_Decomposition

liquid_oxidation Failed Edge Comparison ❌

Original model has 202 species.
Test model has 214 species. ❌
Original model has 1613 reactions.
Test model has 1593 reactions. ❌
The original model has 34 species that the tested model does not have. ❌
spc: COO
spc: CCOOOO
spc: CCOOOO(86)
spc: CCO(89)
spc: CCCOOOOCC(90)
spc: CCOOOOCC(91)
spc: CCOOO
spc: [CH2]CC=C(118)
spc: C=CC[CH]C(119)
spc: C=[C]CCC(122)
spc: [CH]=CCCC(123)
spc: [CH]CCCC(124)
spc: COO(132)
spc: CCCC[CH]O(154)
spc: CCC[CH]CO(155)
spc: CC[CH]CCO(156)
spc: C[CH]CCCO(157)
spc: [CH2]CCCCO(158)
spc: CCCC=CO(182)
spc: [CH2]CC=O(183)
spc: CC[CH]CC=O(184)
spc: [CH2]CCC=O(185)
spc: C[CH]CCC=O(186)
spc: CCCC=CO
spc: [CH2]CCCC=O(188)
spc: CCCC[C]=O(189)
spc: [CH2]C(C)CCO(190)
spc: CC=CCCO(192)
spc: C=CCCCO(193)
spc: CC(CCCO)OO
spc: CCCCC(O)OO
spc: CCCC[CH]OOO(197)
spc: CCCCC([O])OO(198)
spc: CC(CCCO)OO(199)
The tested model has 46 species that the original model does not have. ❌
spc: [CH2]C(C)CCOO(97)
spc: CC1CCCO1(98)
spc: CC=CCCOO(99)
spc: C=CCCCOO(100)
spc: CC(O)CCCO
spc: CC(CCCOO)OO
spc: [O]OCCCCOO(114)
spc: CC(=O)CCCOO(115)
spc: CC([CH]CCOO)OO(116)
spc: [CH2]C(CCCOO)OO(117)
spc: CC(C[CH]COO)OO(118)
spc: CC(CCC=O)OO(119)
spc: CC(CCCO[O])OO(120)
spc: CC(CCCOO)OO(121)
spc: CC([O])CCCOO(123)
spc: OOCCCCOO(129)
spc: CC(CCC[O])OO(130)
spc: OO[CH]CCCOO(131)
spc: CCOO(132)
spc: CC(CC[CH]OO)OO(133)
spc: OOC[CH]CCOO(134)
spc: [CH2]C(COO)C(C)OO(135)
spc: CC(CC1CO1)OO(136)
spc: CC1CC(COO)O1(137)
spc: CC(C=CCOO)OO(138)
spc: CC(CC=COO)OO(139)
spc: CC(CC(O)C[O])OO(141)
spc: CC([O])CC(O)COO(142)
spc: CC(O)CCCOO(152)
spc: [CH2]CCCO(161)
spc: C=CCC(C)O(164)
spc: [CH2]C(C)O(165)
spc: CC(O)CCCOO
spc: C=[C]C(183)
spc: C[C]C(184)
spc: [CH]CC(185)
spc: CC(C)OO
spc: CC(C)O(193)
spc: CC1COC1C(196)
spc: C=COC(C)C(197)
spc: C=CCOCC(199)
spc: CCCOOO(201)
spc: CC[CH]O(205)
spc: [CH2]CCO(207)
spc: C[CH]OOCCC(210)
spc: CCCOC(C)O

Non-identical thermo! ❌
original: [H]
tested: [H]

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
53.03	26.58	4.97	4.97	4.97	4.97	4.97	4.97	4.97
52.18	24.75	4.97	4.97	4.97	4.97	4.97	4.97	4.97

thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: hydrogen
thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: [H]
The original model has 660 reactions that the tested model does not have. ❌
rxn: CCO[O](31) <=> oxygen(1) + C[CH2](6) origin: R_Recombination
rxn: CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + [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) + [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) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](29) <=> C=CCCC(17) + CCC(CC)OO(34) origin: Disproportionation
rxn: [O]O(13) + C[CH2](6) <=> CCOO(36) origin: R_Recombination
rxn: CCOO(36) + CC[CH]CC(7) <=> CCO[O](31) + pentane(2) origin: H_Abstraction
rxn: CCOO(36) + C[CH]CCC(11) <=> CCO[O](31) + pentane(2) origin: H_Abstraction
rxn: CCOO(36) + [CH2]CCCC(12) <=> CCO[O](31) + pentane(2) origin: H_Abstraction
rxn: [O]O(13) + CCO[O](31) <=> oxygen(1) + CCOO(36) origin: H_Abstraction
rxn: CCOO(36) + CCCC(C)O[O](20) <=> CCO[O](31) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCOO(36) + C[CH]CC(C)OO(42) <=> CCO[O](31) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCOO(36) + CCC(CC)O[O](29) <=> CCO[O](31) + CCC(CC)OO(34) origin: H_Abstraction
rxn: CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + CC=CCC(16) origin: Disproportionation
rxn: CCO[O](31) + CC[CH]CC(7) <=> CCOO(36) + CC=CCC(16) origin: Disproportionation
rxn: CCO[O](31) + [CH2]CCCC(12) <=> CCOO(36) + C=CCCC(17) origin: Disproportionation
rxn: CCO[O](31) + C[CH]CCC(11) <=> CCOO(36) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation
rxn: [CH2]CCCC(12) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: C[CH]CCC(11) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: CCO[O](31) + CCCOO(35) <=> CCOO(36) + CCCO[O](30) origin: H_Abstraction
rxn: OO(21) + CCO[O](31) <=> [O]O(13) + CCOO(36) origin: H_Abstraction
rxn: CCOO(36) + CCCC(C)OO(24) <=> O(62) + CCO[O](31) + CCCC(C)[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCOO(36) + CCCCCOO(105) <=> O(62) + CCO[O](31) + CCCCC[O](127) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(21) + CCOO(36) <=> [OH](22) + O(62) + CCO[O](31) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2]CCOO(77) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CCOO(77) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation
rxn: [OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17) origin: Disproportionation
rxn: [OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17) origin: Disproportionation
rxn: oxygen(1) + CCCCC[O](127) <=> [O]O(13) + CCCCC=O(106) origin: Disproportionation
rxn: [O]O(13) + CCCCC[O](127) <=> OO(21) + CCCCC=O(106) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2) origin: Disproportionation
rxn: CCCCC[O](127) + CCCC(C)O[O](20) <=> CCCCC=O(106) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCCC[O](127) + CCC(CC)O[O](29) <=> CCCCC=O(106) + CCC(CC)OO(34) origin: Disproportionation
rxn: CCCCC[O](127) + CCCCCO[O](104) <=> CCCCC=O(106) + CCCCCOO(105) origin: Disproportionation
rxn: CCCCC[O](127) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: [OH](22) + CCCCC[O](127) <=> O(62) + CCCCC=O(106) origin: Disproportionation
rxn: CCCO[O](30) + CCCCC[O](127) <=> CCCOO(35) + CCCCC=O(106) origin: Disproportionation
rxn: CCCCC[O](127) + C[CH]CC(C)OO(42) <=> CCCCC=O(106) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCCC[O](127) <=> CCCCC=O(106) + pentane(2) origin: Disproportionation
rxn: CCCCC[O](127) <=> C[CH]CCCO(157) origin: intra_H_migration
rxn: [CH2]CCOO(77) + CCCCC[O](127) <=> CCCOO(35) + CCCCC=O(106) origin: Disproportionation
rxn: [H](8) + C=C(27) <=> C[CH2](6) origin: R_Addition_MultipleBond
rxn: oxygen(1) + C[CH2](6) <=> [O]O(13) + C=C(27) origin: Disproportionation
rxn: C[CH2](6) + pentane(2) <=> CC(33) + CC[CH]CC(7) origin: H_Abstraction
rxn: C[CH2](6) + pentane(2) <=> CC(33) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC(33) + [CH2]CCCC(12) <=> C[CH2](6) + pentane(2) origin: H_Abstraction
rxn: [O]O(13) + C[CH2](6) <=> OO(21) + C=C(27) origin: Disproportionation
rxn: oxygen(1) + CC(33) <=> [O]O(13) + C[CH2](6) origin: H_Abstraction
rxn: C[CH2](6) + C[CH]CCC(11) <=> C=C(27) + pentane(2) origin: Disproportionation
rxn: C[CH2](6) + C[CH]CCC(11) <=> CC(33) + CC=CCC(16) origin: Disproportionation
rxn: C[CH2](6) + C[CH]CCC(11) <=> CC(33) + C=CCCC(17) origin: Disproportionation
rxn: C[CH2](6) + CC[CH]CC(7) <=> C=C(27) + pentane(2) origin: Disproportionation
rxn: C[CH2](6) + CC[CH]CC(7) <=> CC(33) + CC=CCC(16) origin: Disproportionation
rxn: C[CH2](6) + [CH2]CC(5) <=> C=C(27) + CCC(32) origin: Disproportionation
rxn: C[CH2](6) + [CH2]CC(5) <=> CC(33) + C=CC(18) origin: Disproportionation
rxn: C[CH2](6) + C[CH2](6) <=> C=C(27) + CC(33) origin: Disproportionation
rxn: C[CH2](6) + C[CH2](6) <=> CCCC(4) origin: R_Recombination
rxn: C[CH2](6) + CCCC(C)O[O](20) <=> C=C(27) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC(33) + C[CH]C=CC(51) <=> C[CH2](6) + CC=CCC(16) origin: H_Abstraction
rxn: CC(33) + [CH2]CC=CC(52) <=> C[CH2](6) + CC=CCC(16) origin: H_Abstraction
rxn: CC(33) + [CH2]C=CCC(54) <=> C[CH2](6) + CC=CCC(16) origin: H_Abstraction
rxn: C[CH2](6) + CC=CCC(16) <=> CC(33) + CC=[C]CC(55) origin: H_Abstraction
rxn: C[CH2](6) + CC=CCC(16) <=> CC(33) + C[C]=CCC(56) origin: H_Abstraction
rxn: CCCO[O](30) <=> [OH](22) + CCC=O(75) origin: intra_H_migration
rxn: [CH2](3) + CO[O](78) <=> CCO[O](31) origin: 1,2_Insertion_carbene
rxn: CCO[O](31) <=> [O]O(13) + C=C(27) origin: HO2_Elimination_from_PeroxyRadical
rxn: CCO[O](31) <=> C[CH]OO(70) origin: intra_H_migration
rxn: CCO[O](31) <=> [CH2]COO(79) origin: intra_H_migration
rxn: oxygen(1) + CCO[O](31) <=> CCOOO[O](81) origin: R_Recombination
rxn: [O]O(13) + CCO[O](31) <=> oxygen(1) + [OH](22) + CC[O](84) origin: Peroxyl_Disproportionation
rxn: [O]O(13) + CCO[O](31) <=> CCOOOO(86) origin: R_Recombination
rxn: CC(33) + CCCC(C)O[O](20) <=> C[CH2](6) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH2](6) + CCCC(C)OO(24) <=> CC(33) + CCC[C](C)OO(72) origin: H_Abstraction
rxn: C[CH2](6) + CCCC(C)OO(24) <=> CC(33) + CC[CH]C(C)OO(40) origin: H_Abstraction
rxn: C[CH2](6) + CCCC(C)OO(24) <=> CC(33) + C[CH]CC(C)OO(42) origin: H_Abstraction
rxn: CC(33) + [CH2]C(CCC)OO(41) <=> C[CH2](6) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC(33) + [CH2]CCC(C)OO(43) <=> C[CH2](6) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCO[O](31) + CCC(CC)O[O](29) <=> oxygen(1) + CC[O](84) + CCC([O])CC(64) origin: Peroxyl_Disproportionation
rxn: CCO[O](31) + CCC(CC)O[O](29) <=> oxygen(1) + CCO(89) + CCC(=O)CC(44) origin: Peroxyl_Termination
rxn: CCO[O](31) + CCC(CC)O[O](29) <=> oxygen(1) + CC=O(85) + CCC(O)CC(88) origin: Peroxyl_Termination
rxn: CCO[O](31) + CC=CCC(16) <=> CCOO(36) + C[CH]C=CC(51) origin: H_Abstraction
rxn: CCOO(36) + [CH2]CC=CC(52) <=> CCO[O](31) + CC=CCC(16) origin: H_Abstraction
rxn: CCOO(36) + [CH2]C=CCC(54) <=> CCO[O](31) + CC=CCC(16) origin: H_Abstraction
rxn: CCOO(36) + CC=[C]CC(55) <=> CCO[O](31) + CC=CCC(16) origin: H_Abstraction
rxn: CCOO(36) + C[C]=CCC(56) <=> CCO[O](31) + CC=CCC(16) origin: H_Abstraction
rxn: CCOO(36) + CCC[C](C)OO(72) <=> CCO[O](31) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCOO(36) + CC[CH]C(C)OO(40) <=> CCO[O](31) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCOO(36) + [CH2]C(CCC)OO(41) <=> CCO[O](31) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCOO(36) + [CH2]CCC(C)OO(43) <=> CCO[O](31) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCO[O](31) + CCCO[O](30) <=> oxygen(1) + CC[O](84) + CCC[O](82) origin: Peroxyl_Disproportionation
rxn: CCO[O](31) + CCCO[O](30) <=> oxygen(1) + CCO(89) + CCC=O(75) origin: Peroxyl_Termination
rxn: CCO[O](31) + CCCO[O](30) <=> oxygen(1) + CC=O(85) + CCCO(87) origin: Peroxyl_Termination
rxn: CCO[O](31) + CCCO[O](30) <=> CCCOOOOCC(90) origin: R_Recombination
rxn: CCO[O](31) + CCO[O](31) <=> oxygen(1) + CC[O](84) + CC[O](84) origin: Peroxyl_Disproportionation
rxn: CCO[O](31) + CCO[O](31) <=> oxygen(1) + CC=O(85) + CCO(89) origin: Peroxyl_Termination
rxn: CCO[O](31) + CCO[O](31) <=> CCOOOOCC(91) origin: R_Recombination
rxn: CCOO[O](93) + CCC(CC)OO[O](67) <=> oxygen(1) + CCO[O](31) + CCC(CC)O[O](29) origin: Peroxyl_Disproportionation
rxn: CCOO[O](93) + CCCOO[O](92) <=> oxygen(1) + CCO[O](31) + CCCO[O](30) origin: Peroxyl_Disproportionation
rxn: CCOO[O](93) + CCOO[O](93) <=> oxygen(1) + CCO[O](31) + CCO[O](31) origin: Peroxyl_Disproportionation
rxn: CCOO(36) + CC[C](CC)OO(101) <=> CCO[O](31) + CCC(CC)OO(34) origin: H_Abstraction
rxn: CCOO(36) + C[CH]C(CC)OO(45) <=> CCO[O](31) + CCC(CC)OO(34) origin: H_Abstraction
rxn: CCOO(36) + [CH2]CC(CC)OO(46) <=> CCO[O](31) + CCC(CC)OO(34) origin: H_Abstraction
rxn: [CH2](3) + C=CCC(26) <=> C=CCCC(17) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + C=CCC(26) <=> C=CCCC(17) origin: 1,2_Insertion_carbene
rxn: C[CH2](6) + [CH2]C=C(117) <=> C=CCCC(17) origin: R_Recombination
rxn: [CH3](10) + [CH2]CC=C(118) <=> C=CCCC(17) origin: R_Recombination
rxn: [H](8) + C=CC[CH]C(119) <=> C=CCCC(17) origin: R_Recombination
rxn: [CH]=C(120) + [CH2]CC(5) <=> C=CCCC(17) origin: R_Recombination
rxn: [H](8) + [CH2]C=CCC(54) <=> C=CCCC(17) origin: R_Recombination
rxn: [H](8) + [CH2]CCC=C(121) <=> C=CCCC(17) origin: R_Recombination
rxn: [H](8) + C=[C]CCC(122) <=> C=CCCC(17) origin: R_Recombination
rxn: [H](8) + [CH]=CCCC(123) <=> C=CCCC(17) origin: R_Recombination
rxn: C=CCCC(17) <=> C=C(27) + C=CC(18) origin: Retroene
rxn: C[C]CCC(58) <=> C=CCCC(17) origin: Singlet_Carbene_Intra_Disproportionation
rxn: [CH]CCCC(124) <=> C=CCCC(17) origin: Singlet_Carbene_Intra_Disproportionation
rxn: [O]O(13) + C=CC[CH]C(119) <=> oxygen(1) + C=CCCC(17) origin: H_Abstraction
rxn: [O]O(13) + [CH2]C=CCC(54) <=> oxygen(1) + C=CCCC(17) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCC=C(121) <=> oxygen(1) + C=CCCC(17) origin: H_Abstraction
rxn: [O]O(13) + C=[C]CCC(122) <=> oxygen(1) + C=CCCC(17) origin: H_Abstraction
rxn: oxygen(1) + C=CCCC(17) <=> [O]O(13) + [CH]=CCCC(123) origin: H_Abstraction
rxn: OO(21) + C=CC[CH]C(119) <=> [O]O(13) + C=CCCC(17) origin: H_Abstraction
rxn: OO(21) + [CH2]C=CCC(54) <=> [O]O(13) + C=CCCC(17) origin: H_Abstraction
rxn: OO(21) + [CH2]CCC=C(121) <=> [O]O(13) + C=CCCC(17) origin: H_Abstraction
rxn: OO(21) + C=[C]CCC(122) <=> [O]O(13) + C=CCCC(17) origin: H_Abstraction
rxn: OO(21) + [CH]=CCCC(123) <=> [O]O(13) + C=CCCC(17) origin: H_Abstraction
rxn: [O]O(13) + C=CCCC(17) <=> [CH2]C(CCC)OO(41) origin: R_Addition_MultipleBond
rxn: [O]O(13) + C=CCCC(17) <=> CCC[CH]COO(107) origin: R_Addition_MultipleBond
rxn: CC(33) + CCC(CC)O[O](29) <=> C[CH2](6) + CCC(CC)OO(34) origin: H_Abstraction
rxn: C[CH2](6) + CCC(CC)OO(34) <=> CC(33) + CC[C](CC)OO(101) origin: H_Abstraction
rxn: C[CH2](6) + CCC(CC)OO(34) <=> CC(33) + C[CH]C(CC)OO(45) origin: H_Abstraction
rxn: CC(33) + [CH2]CC(CC)OO(46) <=> C[CH2](6) + CCC(CC)OO(34) origin: H_Abstraction
rxn: C[CH]C=CC(51) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]C=CC(51) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC=CC(52) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC=CC(52) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(54) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(54) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: CC=[C]CC(55) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: CC=[C]CC(55) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: C[C]=CCC(56) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: C[C]=CCC(56) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: C=CC[CH]C(119) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(54) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCC=C(121) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: C=[C]CCC(122) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: [CH]=CCCC(123) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: C=CC[CH]C(119) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(54) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCC=C(121) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: C=[C]CCC(122) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: [CH]=CCCC(123) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCC[C](C)OO(72) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC[C](C)OO(72) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCCC(12) + CC[CH]C(C)OO(40) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]C(C)OO(40) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]C(CCC)OO(41) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]C(CCC)OO(41) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]CCC(C)OO(43) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCC(C)OO(43) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCOO(35) + C=CC[CH]C(119) <=> CCCO[O](30) + C=CCCC(17) origin: H_Abstraction
rxn: CCCO[O](30) + C=CCCC(17) <=> CCCOO(35) + [CH2]C=CCC(54) origin: H_Abstraction
rxn: CCCOO(35) + [CH2]CCC=C(121) <=> CCCO[O](30) + C=CCCC(17) origin: H_Abstraction
rxn: CCCOO(35) + C=[C]CCC(122) <=> CCCO[O](30) + C=CCCC(17) origin: H_Abstraction
rxn: CCCOO(35) + [CH]=CCCC(123) <=> CCCO[O](30) + C=CCCC(17) origin: H_Abstraction
rxn: CCO[O](31) + CCCCCO[O](104) <=> oxygen(1) + CC[O](84) + CCCCC[O](127) origin: Peroxyl_Disproportionation
rxn: CCO[O](31) + CCCCCO[O](104) <=> oxygen(1) + CC=O(85) + CCCCCO(130) origin: Peroxyl_Termination
rxn: CCO[O](31) + CCCCCO[O](104) <=> oxygen(1) + CCO(89) + CCCCC=O(106) origin: Peroxyl_Termination
rxn: CCOO(36) + C=CC[CH]C(119) <=> CCO[O](31) + C=CCCC(17) origin: H_Abstraction
rxn: CCO[O](31) + C=CCCC(17) <=> CCOO(36) + [CH2]C=CCC(54) origin: H_Abstraction
rxn: CCOO(36) + [CH2]CCC=C(121) <=> CCO[O](31) + C=CCCC(17) origin: H_Abstraction
rxn: CCOO(36) + C=[C]CCC(122) <=> CCO[O](31) + C=CCCC(17) origin: H_Abstraction
rxn: CCOO(36) + [CH]=CCCC(123) <=> CCO[O](31) + C=CCCC(17) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC[C](CC)OO(101) <=> C=CCCC(17) + CCC(CC)OO(34) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[C](CC)OO(101) <=> C=CCCC(17) + CCC(CC)OO(34) origin: Disproportionation
rxn: [CH2]CCCC(12) + C[CH]C(CC)OO(45) <=> C=CCCC(17) + CCC(CC)OO(34) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]C(CC)OO(45) <=> C=CCCC(17) + CCC(CC)OO(34) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]CC(CC)OO(46) <=> C=CCCC(17) + CCC(CC)OO(34) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CC(CC)OO(46) <=> C=CCCC(17) + CCC(CC)OO(34) origin: Disproportionation
rxn: C=CC[CH]C(119) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104) origin: H_Abstraction
rxn: C=CCCC(17) + CCCCCO[O](104) <=> [CH2]C=CCC(54) + CCCCCOO(105) origin: H_Abstraction
rxn: [CH2]CCC=C(121) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104) origin: H_Abstraction
rxn: C=[C]CCC(122) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104) origin: H_Abstraction
rxn: [CH]=CCCC(123) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104) origin: H_Abstraction
rxn: C=CC[CH]C(119) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103) origin: H_Abstraction
rxn: C=CCCC(17) + CC(CC(C)OO)O[O](103) <=> [CH2]C=CCC(54) + CC(CC(C)OO)OO(126) origin: H_Abstraction
rxn: [CH2]CCC=C(121) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103) origin: H_Abstraction
rxn: C=[C]CCC(122) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103) origin: H_Abstraction
rxn: [CH]=CCCC(123) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103) origin: H_Abstraction
rxn: C=CC[CH]C(119) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17) origin: Disproportionation
rxn: C=CC[CH]C(119) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]C=CCC(54) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]C=CCC(54) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CCC=C(121) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CCC=C(121) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17) origin: Disproportionation
rxn: C=[C]CCC(122) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17) origin: Disproportionation
rxn: C=[C]CCC(122) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17) origin: Disproportionation
rxn: [CH]=CCCC(123) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17) origin: Disproportionation
rxn: [CH]=CCCC(123) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17) origin: Disproportionation
rxn: CCOO[O](93) + CCCCCOO[O](131) <=> oxygen(1) + CCO[O](31) + CCCCCO[O](104) origin: Peroxyl_Disproportionation
rxn: [CH2](3) + COO(132) <=> CCOO(36) origin: 1,2_Insertion_carbene
rxn: [OH](22) + CC[O](84) <=> CCOO(36) origin: R_Recombination
rxn: [H](8) + CCO[O](31) <=> CCOO(36) origin: R_Recombination
rxn: [CH3](10) + [CH2]OO(133) <=> CCOO(36) origin: R_Recombination
rxn: [H](8) + C[CH]OO(70) <=> CCOO(36) origin: R_Recombination
rxn: [H](8) + [CH2]COO(79) <=> CCOO(36) origin: R_Recombination
rxn: [O]O(13) + C[CH]OO(70) <=> oxygen(1) + CCOO(36) origin: H_Abstraction
rxn: [O]O(13) + [CH2]COO(79) <=> oxygen(1) + CCOO(36) origin: H_Abstraction
rxn: [O]O(13) + CCOO(36) <=> OO(21) + C[CH]OO(70) origin: H_Abstraction
rxn: [O]O(13) + CCOO(36) <=> OO(21) + [CH2]COO(79) origin: H_Abstraction
rxn: C=CC[CH]C(119) + 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(54) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC=C(121) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C=[C]CCC(122) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH]=CCCC(123) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C=CC[CH]C(119) + CCC(CC)OO(34) <=> C=CCCC(17) + CCC(CC)O[O](29) origin: H_Abstraction
rxn: C=CCCC(17) + CCC(CC)O[O](29) <=> [CH2]C=CCC(54) + CCC(CC)OO(34) origin: H_Abstraction
rxn: [CH2]CCC=C(121) + CCC(CC)OO(34) <=> C=CCCC(17) + CCC(CC)O[O](29) origin: H_Abstraction
rxn: C=[C]CCC(122) + CCC(CC)OO(34) <=> C=CCCC(17) + CCC(CC)O[O](29) origin: H_Abstraction
rxn: [CH]=CCCC(123) + CCC(CC)OO(34) <=> C=CCCC(17) + CCC(CC)O[O](29) origin: H_Abstraction
rxn: C[CH]OO(70) + C[CH]CCC(11) <=> CCOO(36) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]COO(79) + C[CH]CCC(11) <=> CCOO(36) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]OO(70) + CC[CH]CC(7) <=> CCOO(36) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]COO(79) + CC[CH]CC(7) <=> CCOO(36) + CC=CCC(16) origin: Disproportionation
rxn: CCOO(36) + CCCC(C)OO(24) <=> O(62) + CC[O](84) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]OO(70) + CCCOO(35) <=> CCOO(36) + CCCO[O](30) origin: H_Abstraction
rxn: [CH2]COO(79) + CCCOO(35) <=> CCOO(36) + CCCO[O](30) origin: H_Abstraction
rxn: CCOO(36) + CCC(CC)OO(34) <=> O(62) + CC[O](84) + CCC(CC)O[O](29) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCOO(36) + CCC(CC)OO(34) <=> O(62) + CCO[O](31) + CCC([O])CC(64) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]OO(70) + [CH2]CCCC(12) <=> CCOO(36) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]COO(79) + [CH2]CCCC(12) <=> CCOO(36) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]OO(70) + C[CH]CCC(11) <=> CCOO(36) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]COO(79) + C[CH]CCC(11) <=> CCOO(36) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CCCC(12) + CC[CH]CCOO(108) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCC[CH]COO(107) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation
rxn: [CH2]CCCC(12) + C[CH]CCCOO(109) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC[CH]OO(135) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]CCCCOO(110) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]CCOO(108) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC[CH]COO(107) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCCOO(109) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC[CH]OO(135) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCCOO(110) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation
rxn: [CH2]CCCC(12) + C[C](CC(C)OO)OO(138) <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: [CH2]CCCC(12) + CC([CH]C(C)OO)OO(115) <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]C(CC(C)OO)OO(116) <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: C[CH]CCC(11) + C[C](CC(C)OO)OO(138) <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: C[CH]CCC(11) + CC([CH]C(C)OO)OO(115) <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(116) <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: CCOO(36) + CCOO(36) <=> O(62) + CC[O](84) + CCO[O](31) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCOO(36) + CCCCCOO(105) <=> O(62) + CC[O](84) + CCCCCO[O](104) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCOO(36) + CC(CC(C)OO)OO(126) <=> O(62) + CCO[O](31) + CC([O])CC(C)OO(129) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCOO(36) + CC(CC(C)OO)OO(126) <=> O(62) + CC[O](84) + CC(CC(C)OO)O[O](103) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C=CC[CH]C(119) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(54) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(121) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=[C]CCC(122) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH]=CCCC(123) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(119) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(54) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(121) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: C=[C]CCC(122) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH]=CCCC(123) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: C=CC[CH]C(119) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(42) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CC(C)OO(42) <=> [CH2]C=CCC(54) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC=C(121) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(42) origin: H_Abstraction
rxn: C=[C]CCC(122) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(42) origin: H_Abstraction
rxn: [CH]=CCCC(123) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(42) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(119) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(54) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(121) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C=[C]CCC(122) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH]=CCCC(123) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: OO(21) + CCOO(36) <=> [O]O(13) + O(62) + CC[O](84) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2](3) + CCCC[O](145) <=> CCCCC[O](127) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCCC[O](145) <=> CCCCC[O](127) origin: 1,2_Insertion_carbene
rxn: [H](8) + CCCCC=O(106) <=> CCCCC[O](127) origin: R_Addition_MultipleBond
rxn: C=O(153) + [CH2]CCC(9) <=> CCCCC[O](127) origin: R_Addition_MultipleBond
rxn: CCCCC[O](127) <=> CCCC[CH]O(154) origin: intra_H_migration
rxn: CCC[CH]CO(155) <=> CCCCC[O](127) origin: intra_H_migration
rxn: CC[CH]CCO(156) <=> CCCCC[O](127) origin: intra_H_migration
rxn: CCCCC[O](127) <=> [CH2]CCCCO(158) origin: intra_H_migration
rxn: oxygen(1) + CCCCC[O](127) <=> CCCCCOO[O](131) origin: R_Recombination
rxn: CCCCC[O](127) + pentane(2) <=> CC[CH]CC(7) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](127) + pentane(2) <=> C[CH]CCC(11) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](127) + pentane(2) <=> [CH2]CCCC(12) + CCCCCO(130) origin: H_Abstraction
rxn: [O]O(13) + CCCCC[O](127) <=> oxygen(1) + CCCCCO(130) origin: H_Abstraction
rxn: [O]O(13) + CCCCC[O](127) <=> CCCCCOOO(161) origin: R_Recombination
rxn: C[CH]CCC(11) + CCCCC[O](127) <=> CC=CCC(16) + CCCCCO(130) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCC[O](127) <=> C=CCCC(17) + CCCCCO(130) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCC[O](127) <=> CC=CCC(16) + CCCCCO(130) origin: Disproportionation
rxn: CC=CCC(16) + CCCCC[O](127) <=> C[CH]C=CC(51) + CCCCCO(130) origin: H_Abstraction
rxn: CC=CCC(16) + CCCCC[O](127) <=> [CH2]CC=CC(52) + CCCCCO(130) origin: H_Abstraction
rxn: CC=CCC(16) + CCCCC[O](127) <=> [CH2]C=CCC(54) + CCCCCO(130) origin: H_Abstraction
rxn: CC=[C]CC(55) + CCCCCO(130) <=> CC=CCC(16) + CCCCC[O](127) origin: H_Abstraction
rxn: C[C]=CCC(56) + CCCCCO(130) <=> CC=CCC(16) + CCCCC[O](127) origin: H_Abstraction
rxn: CCCCC[O](127) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](127) + CCCC(C)OO(24) <=> CCC[C](C)OO(72) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](127) + CCCC(C)OO(24) <=> CC[CH]C(C)OO(40) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](127) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(42) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](127) + CCCC(C)OO(24) <=> [CH2]C(CCC)OO(41) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](127) + CCCC(C)OO(24) <=> [CH2]CCC(C)OO(43) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](127) + CCC(CC)OO(34) <=> CCC(CC)O[O](29) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](127) + CCC(CC)OO(34) <=> CC[C](CC)OO(101) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](127) + CCC(CC)OO(34) <=> C[CH]C(CC)OO(45) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](127) + CCC(CC)OO(34) <=> [CH2]CC(CC)OO(46) + CCCCCO(130) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](61) <=> C=CC[CH]C(119) + CCCC(C)O(143) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](61) <=> [CH2]C=CCC(54) + CCCC(C)O(143) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](61) <=> [CH2]CCC=C(121) + CCCC(C)O(143) origin: H_Abstraction
rxn: C=[C]CCC(122) + CCCC(C)O(143) <=> C=CCCC(17) + CCCC(C)[O](61) origin: H_Abstraction
rxn: [CH]=CCCC(123) + CCCC(C)O(143) <=> C=CCCC(17) + CCCC(C)[O](61) origin: H_Abstraction
rxn: [OH](22) + C=CCCC(17) <=> O(62) + C=CC[CH]C(119) origin: H_Abstraction
rxn: [OH](22) + C=CCCC(17) <=> O(62) + [CH2]C=CCC(54) origin: H_Abstraction
rxn: [OH](22) + C=CCCC(17) <=> O(62) + [CH2]CCC=C(121) origin: H_Abstraction
rxn: [OH](22) + C=CCCC(17) <=> O(62) + C=[C]CCC(122) origin: H_Abstraction
rxn: [OH](22) + C=CCCC(17) <=> O(62) + [CH]=CCCC(123) origin: H_Abstraction
rxn: [OH](22) + C=CCCC(17) <=> [CH2]C(O)CCC(150) origin: R_Addition_MultipleBond
rxn: [OH](22) + C=CCCC(17) <=> CCC[CH]CO(155) origin: R_Addition_MultipleBond
rxn: C=CCCC(17) + CCCCC[O](127) <=> C=CC[CH]C(119) + CCCCCO(130) origin: H_Abstraction
rxn: C=CCCC(17) + CCCCC[O](127) <=> [CH2]C=CCC(54) + CCCCCO(130) origin: H_Abstraction
rxn: C=CCCC(17) + CCCCC[O](127) <=> [CH2]CCC=C(121) + CCCCCO(130) origin: H_Abstraction
rxn: C=[C]CCC(122) + CCCCCO(130) <=> C=CCCC(17) + CCCCC[O](127) origin: H_Abstraction
rxn: [CH]=CCCC(123) + CCCCCO(130) <=> C=CCCC(17) + CCCCC[O](127) origin: H_Abstraction
rxn: CCCCC[O](127) + CCCCCOO(105) <=> CCCCCO[O](104) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](127) + CCCCCOO(105) <=> CC[CH]CCOO(108) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](127) + CCCCCOO(105) <=> CCC[CH]COO(107) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](127) + CCCCCOO(105) <=> C[CH]CCCOO(109) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](127) + CCCCCOO(105) <=> CCCC[CH]OO(135) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](127) + CCCCCOO(105) <=> [CH2]CCCCOO(110) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> CC(CC(C)OO)O[O](103) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> C[C](CC(C)OO)OO(138) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> CC([CH]C(C)OO)OO(115) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](127) + CC(CC(C)OO)OO(126) <=> [CH2]C(CC(C)OO)OO(116) + CCCCCO(130) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO(130) <=> OO(21) + CCCCC[O](127) origin: H_Abstraction
rxn: [OH](22) + CCCC(C)[O](61) <=> O(62) + CCCC(C)=O(39) origin: Disproportionation
rxn: CCCC(C)[O](61) + CCCCC[O](127) <=> CCCCC=O(106) + CCCC(C)O(143) origin: Disproportionation
rxn: CCCC(C)[O](61) + CCCCC[O](127) <=> CCCC(C)=O(39) + CCCCCO(130) origin: Disproportionation
rxn: CCCCC[O](127) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCCO(130) origin: Disproportionation
rxn: CCCCCO[O](104) + CCCC(C)OO[O](66) <=> oxygen(1) + CCCCC[O](127) + CCCC(C)O[O](20) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](104) + CCC(CC)OO[O](67) <=> oxygen(1) + CCCCC[O](127) + CCC(CC)O[O](29) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](104) + CCCCCOO[O](131) <=> oxygen(1) + CCCCC[O](127) + CCCCCO[O](104) origin: Peroxyl_Disproportionation
rxn: [CH2]CC(5) + C=CCCC(17) <=> CCC(32) + C=CC[CH]C(119) origin: H_Abstraction
rxn: [CH2]CC(5) + C=CCCC(17) <=> CCC(32) + [CH2]C=CCC(54) origin: H_Abstraction
rxn: CCC(32) + [CH2]CCC=C(121) <=> [CH2]CC(5) + C=CCCC(17) origin: H_Abstraction
rxn: CCC(32) + C=[C]CCC(122) <=> [CH2]CC(5) + C=CCCC(17) origin: H_Abstraction
rxn: CCC(32) + [CH]=CCCC(123) <=> [CH2]CC(5) + C=CCCC(17) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCC[O](127) <=> CCC(32) + CCCCC=O(106) origin: Disproportionation
rxn: [CH2]CC(5) + CCCCC[O](127) <=> C=CC(18) + CCCCCO(130) origin: Disproportionation
rxn: CCCCC[O](127) + C[CH]CC(C)OO(42) <=> CC=CC(C)OO(97) + CCCCCO(130) origin: Disproportionation
rxn: CCCCC[O](127) + C[CH]CC(C)OO(42) <=> C=CCC(C)OO(98) + CCCCCO(130) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCCC[O](127) <=> C=CCCC(17) + CCCCCO(130) origin: Disproportionation
rxn: C[CH]COO(76) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation
rxn: CC[CH]OO(100) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]COO(76) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation
rxn: CC[CH]OO(100) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]O(170) + C=CC[CH]C(119) <=> CC=O(85) + C=CCCC(17) origin: Disproportionation
rxn: CC[O](84) + C=CC[CH]C(119) <=> CC=O(85) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]O(170) + [CH2]C=CCC(54) <=> CC=O(85) + C=CCCC(17) origin: Disproportionation
rxn: CC[O](84) + [CH2]C=CCC(54) <=> CC=O(85) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]O(170) + [CH2]CCC=C(121) <=> CC=O(85) + C=CCCC(17) origin: Disproportionation
rxn: CC[O](84) + [CH2]CCC=C(121) <=> CC=O(85) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]O(170) + C=[C]CCC(122) <=> CC=O(85) + C=CCCC(17) origin: Disproportionation
rxn: CC[O](84) + C=[C]CCC(122) <=> CC=O(85) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]O(170) + [CH]=CCCC(123) <=> CC=O(85) + C=CCCC(17) origin: Disproportionation
rxn: CC[O](84) + [CH]=CCCC(123) <=> CC=O(85) + C=CCCC(17) origin: Disproportionation
rxn: C=C[O](168) + [CH2]CCCC(12) <=> CC=O(85) + C=CCCC(17) origin: Disproportionation
rxn: C[C]=O(169) + [CH2]CCCC(12) <=> CC=O(85) + C=CCCC(17) origin: Disproportionation
rxn: C=C[O](168) + C[CH]CCC(11) <=> CC=O(85) + C=CCCC(17) origin: Disproportionation
rxn: C[C]=O(169) + C[CH]CCC(11) <=> CC=O(85) + C=CCCC(17) origin: Disproportionation
rxn: O(62) + C=CCCC(17) <=> CCCCCO(130) origin: 1,3_Insertion_ROR
rxn: O(62) + C=CCCC(17) <=> CCCC(C)O(143) origin: 1,3_Insertion_ROR
rxn: [CH2]CCOO(77) + CC(CC(C)OO)OO(126) <=> CCCOO(35) + C[C](CC(C)OO)OO(138) origin: H_Abstraction
rxn: [CH2]CCOO(77) + CC(CC(C)OO)OO(126) <=> CCCOO(35) + CC([CH]C(C)OO)OO(115) origin: H_Abstraction
rxn: CCCOO(35) + [CH2]C(CC(C)OO)OO(116) <=> [CH2]CCOO(77) + CC(CC(C)OO)OO(126) origin: H_Abstraction
rxn: CCCOO(35) + CCCCC[O](127) <=> CCCO[O](30) + CCCCCO(130) origin: H_Abstraction
rxn: CCCOO(35) + CCCCC[O](127) <=> C[CH]COO(76) + CCCCCO(130) origin: H_Abstraction
rxn: CCCOO(35) + CCCCC[O](127) <=> CC[CH]OO(100) + CCCCCO(130) origin: H_Abstraction
rxn: CCCOO(35) + CCCCC[O](127) <=> [CH2]CCOO(77) + CCCCCO(130) origin: H_Abstraction
rxn: CC=O(85) + CCCCC[O](127) <=> C=C[O](168) + CCCCCO(130) origin: H_Abstraction
rxn: CC=O(85) + CCCCC[O](127) <=> C[C]=O(169) + CCCCCO(130) origin: H_Abstraction
rxn: [OH](22) + CCCCCO(130) <=> O(62) + CCCCC[O](127) origin: H_Abstraction
rxn: CCCOO[O](92) + CCCCCO[O](104) <=> oxygen(1) + CCCO[O](30) + CCCCC[O](127) origin: Peroxyl_Disproportionation
rxn: [C-]#[O+](164) + CCCC(4) <=> CCCCC=O(106) origin: 1,2_Insertion_CO
rxn: [CH2](3) + CCCC=O(147) <=> CCCCC=O(106) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCCC=O(147) <=> CCCCC=O(106) origin: 1,2_Insertion_carbene
rxn: C=COCCC(181) <=> CCCCC=O(106) origin: 1,3_sigmatropic_rearrangement
rxn: CCCC=CO(182) <=> CCCCC=O(106) origin: Ketoenol
rxn: C[CH2](6) + [CH2]CC=O(183) <=> CCCCC=O(106) origin: R_Recombination
rxn: C=C[O](168) + [CH2]CC(5) <=> CCCCC=O(106) origin: R_Recombination
rxn: [H](8) + CC[CH]CC=O(184) <=> CCCCC=O(106) origin: R_Recombination
rxn: [CH3](10) + [CH2]CCC=O(185) <=> CCCCC=O(106) origin: R_Recombination
rxn: [H](8) + C[CH]CCC=O(186) <=> CCCCC=O(106) origin: R_Recombination
rxn: [CH]=O(167) + [CH2]CCC(9) <=> CCCCC=O(106) origin: R_Recombination
rxn: [H](8) + CCCC=C[O](187) <=> CCCCC=O(106) origin: R_Recombination
rxn: [H](8) + [CH2]CCCC=O(188) <=> CCCCC=O(106) origin: R_Recombination
rxn: [H](8) + CCCC[C]=O(189) <=> CCCCC=O(106) origin: R_Recombination
rxn: CCCCC=O(106) <=> C=CO(166) + C=CC(18) origin: Retroene
rxn: [CH2]C(C)CCO(190) <=> C[CH]CCCO(157) origin: 1,2_shiftC
rxn: O(62) + C=CC[CH]C(119) <=> C[CH]CCCO(157) origin: 1,3_Insertion_ROR
rxn: C=C(27) + C[CH]CO(191) <=> C[CH]CCCO(157) origin: 1,3_Insertion_ROR
rxn: [H](8) + CC=CCCO(192) <=> C[CH]CCCO(157) origin: R_Addition_MultipleBond
rxn: [H](8) + C=CCCCO(193) <=> C[CH]CCCO(157) origin: R_Addition_MultipleBond
rxn: [CH2]CO(194) + C=CC(18) <=> C[CH]CCCO(157) origin: R_Addition_MultipleBond
rxn: CC[CH]CCO(156) <=> C[CH]CCCO(157) origin: intra_H_migration
rxn: [CH2]CCCCO(158) <=> C[CH]CCCO(157) origin: intra_H_migration
rxn: CCC[CH]CO(155) <=> C[CH]CCCO(157) origin: intra_H_migration
rxn: C[CH]CCCO(157) <=> CCCC[CH]O(154) origin: intra_H_migration
rxn: [O]O(13) + CC[CH]CC=O(184) <=> oxygen(1) + CCCCC=O(106) origin: H_Abstraction
rxn: [O]O(13) + C[CH]CCC=O(186) <=> oxygen(1) + CCCCC=O(106) origin: H_Abstraction
rxn: [O]O(13) + CCCC=C[O](187) <=> oxygen(1) + CCCCC=O(106) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCCC=O(188) <=> oxygen(1) + CCCCC=O(106) origin: H_Abstraction
rxn: [O]O(13) + CCCC[C]=O(189) <=> oxygen(1) + CCCCC=O(106) origin: H_Abstraction
rxn: oxygen(1) + C[CH]CCCO(157) <=> [O]O(13) + CC=CCCO(192) origin: Disproportionation
rxn: oxygen(1) + C[CH]CCCO(157) <=> [O]O(13) + C=CCCCO(193) origin: Disproportionation
rxn: oxygen(1) + C[CH]CCCO(157) <=> CC(CCCO)O[O](195) origin: R_Recombination
rxn: CC[CH]CC(7) + CCCC[CH]O(154) <=> CCCCC=O(106) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC[CH]O(154) <=> CCCCC=O(106) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC[CH]O(154) <=> CCCCC=O(106) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO(130) <=> C[CH]CCCO(157) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCO(157) + pentane(2) <=> C[CH]CCC(11) + CCCCCO(130) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCO(130) <=> C[CH]CCCO(157) + pentane(2) origin: H_Abstraction
rxn: oxygen(1) + CCCC[CH]O(154) <=> [O]O(13) + CCCCC=O(106) origin: Disproportionation
rxn: CCCCC(O)O[O](196) <=> [O]O(13) + CCCCC=O(106) origin: HO2_Elimination_from_PeroxyRadical
rxn: OO(21) + CC[CH]CC=O(184) <=> [O]O(13) + CCCCC=O(106) origin: H_Abstraction
rxn: OO(21) + C[CH]CCC=O(186) <=> [O]O(13) + CCCCC=O(106) origin: H_Abstraction
rxn: OO(21) + CCCC=C[O](187) <=> [O]O(13) + CCCCC=O(106) origin: H_Abstraction
rxn: OO(21) + [CH2]CCCC=O(188) <=> [O]O(13) + CCCCC=O(106) origin: H_Abstraction
rxn: OO(21) + CCCC[C]=O(189) <=> [O]O(13) + CCCCC=O(106) origin: H_Abstraction
rxn: [O]O(13) + CCCCC=O(106) <=> CCCC[CH]OOO(197) origin: R_Addition_MultipleBond
rxn: [O]O(13) + CCCCC=O(106) <=> CCCCC([O])OO(198) origin: R_Addition_MultipleBond
rxn: [O]O(13) + C[CH]CCCO(157) <=> OO(21) + CC=CCCO(192) origin: Disproportionation
rxn: [O]O(13) + C[CH]CCCO(157) <=> OO(21) + C=CCCCO(193) origin: Disproportionation
rxn: [O]O(13) + C[CH]CCCO(157) <=> oxygen(1) + CCCCCO(130) origin: H_Abstraction
rxn: [O]O(13) + C[CH]CCCO(157) <=> CC(CCCO)OO(199) origin: R_Recombination
rxn: CC[CH]CC=O(184) + pentane(2) <=> CCCCC=O(106) + C[CH]CCC(11) origin: H_Abstraction
rxn: C[CH]CCC=O(186) + pentane(2) <=> CCCCC=O(106) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCCCC=O(106) + C[CH]CCC(11) <=> CCCC=C[O](187) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(106) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCCCC=O(106) + C[CH]CCC(11) <=> CCCC[C]=O(189) + pentane(2) origin: H_Abstraction
rxn: CC[CH]CC=O(184) + pentane(2) <=> CCCCC=O(106) + CC[CH]CC(7) origin: H_Abstraction
rxn: CCCCC=O(106) + CC[CH]CC(7) <=> C[CH]CCC=O(186) + pentane(2) origin: H_Abstraction
rxn: CCCCC=O(106) + CC[CH]CC(7) <=> CCCC=C[O](187) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(106) + CC[CH]CC(7) origin: H_Abstraction
rxn: CCCCC=O(106) + CC[CH]CC(7) <=> CCCC[C]=O(189) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCC=O(106) <=> CCC(32) + CC[CH]CC=O(184) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCC=O(106) <=> CCC(32) + C[CH]CCC=O(186) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCC=O(106) <=> CCC(32) + CCCC=C[O](187) origin: H_Abstraction
rxn: CCC(32) + [CH2]CCCC=O(188) <=> [CH2]CC(5) + CCCCC=O(106) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCC=O(106) <=> CCC(32) + CCCC[C]=O(189) origin: H_Abstraction
rxn: CC[CH]CC=O(184) + CCCC(C)OO(24) <=> CCCCC=O(106) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C[CH]CCC=O(186) + CCCC(C)OO(24) <=> CCCCC=O(106) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CCCCC=O(106) + CCCC(C)O[O](20) <=> CCCC=C[O](187) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCCC=O(188) + CCCC(C)OO(24) <=> CCCCC=O(106) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CCCC[C]=O(189) + CCCC(C)OO(24) <=> CCCCC=O(106) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C[CH]CCCO(157) + CCCC(C)O[O](20) <=> CC=CCCO(192) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CCCO(157) + CCCC(C)O[O](20) <=> C=CCCCO(193) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]CC=O(184) + CCC(CC)OO(34) <=> CCCCC=O(106) + CCC(CC)O[O](29) origin: H_Abstraction
rxn: C[CH]CCC=O(186) + CCC(CC)OO(34) <=> CCCCC=O(106) + CCC(CC)O[O](29) origin: H_Abstraction
rxn: CCCCC=O(106) + CCC(CC)O[O](29) <=> CCCC=C[O](187) + CCC(CC)OO(34) origin: H_Abstraction
rxn: [CH2]CCCC=O(188) + CCC(CC)OO(34) <=> CCCCC=O(106) + CCC(CC)O[O](29) origin: H_Abstraction
rxn: CCCC[C]=O(189) + CCC(CC)OO(34) <=> CCCCC=O(106) + CCC(CC)O[O](29) origin: H_Abstraction
rxn: C[CH]CCCO(157) + CCC(CC)O[O](29) <=> CC=CCCO(192) + CCC(CC)OO(34) origin: Disproportionation
rxn: C[CH]CCCO(157) + CCC(CC)O[O](29) <=> C=CCCCO(193) + CCC(CC)OO(34) origin: Disproportionation
rxn: C[CH]C=CC(51) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(106) origin: Disproportionation
rxn: C[CH]C=CC(51) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106) origin: Disproportionation
rxn: [CH2]CC=CC(52) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(106) origin: Disproportionation
rxn: [CH2]CC=CC(52) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106) origin: Disproportionation
rxn: [CH2]C=CCC(54) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(106) origin: Disproportionation
rxn: [CH2]C=CCC(54) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106) origin: Disproportionation
rxn: CC=[C]CC(55) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(106) origin: Disproportionation
rxn: CC=[C]CC(55) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106) origin: Disproportionation
rxn: C[C]=CCC(56) + CCCC[CH]O(154) <=> CC=CCC(16) + CCCCC=O(106) origin: Disproportionation
rxn: C[C]=CCC(56) + CCCCC[O](127) <=> CC=CCC(16) + CCCCC=O(106) origin: Disproportionation
rxn: CC[CH]CC=O(184) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106) origin: Disproportionation
rxn: C[CH]CCC=O(186) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106) origin: Disproportionation
rxn: CCCC=C[O](187) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106) origin: Disproportionation
rxn: [CH2]CCCC=O(188) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106) origin: Disproportionation
rxn: CCCC[C]=O(189) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(106) origin: Disproportionation
rxn: CC[CH]CC=O(184) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106) origin: Disproportionation
rxn: C[CH]CCC=O(186) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106) origin: Disproportionation
rxn: CCCC=C[O](187) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106) origin: Disproportionation
rxn: [CH2]CCCC=O(188) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106) origin: Disproportionation
rxn: CCCC[C]=O(189) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(106) origin: Disproportionation
rxn: CC=CCC(16) + C[CH]CCCO(157) <=> C[CH]C=CC(51) + CCCCCO(130) origin: H_Abstraction
rxn: [CH2]CC=CC(52) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(157) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]CCCO(157) <=> [CH2]C=CCC(54) + CCCCCO(130) origin: H_Abstraction
rxn: CC=[C]CC(55) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(157) origin: H_Abstraction
rxn: C[C]=CCC(56) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(157) origin: H_Abstraction
rxn: CCCC[CH]O(154) + CCCC(C)O[O](20) <=> CCCCC=O(106) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCC[CH]O(154) + CCC[C](C)OO(72) <=> CCCCC=O(106) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCCC[O](127) + CCC[C](C)OO(72) <=> CCCCC=O(106) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCC[CH]O(154) + CC[CH]C(C)OO(40) <=> CCCCC=O(106) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCCC[O](127) + CC[CH]C(C)OO(40) <=> CCCCC=O(106) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCC[CH]O(154) + C[CH]CC(C)OO(42) <=> CCCCC=O(106) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCC[CH]O(154) + [CH2]C(CCC)OO(41) <=> CCCCC=O(106) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCCC[O](127) + [CH2]C(CCC)OO(41) <=> CCCCC=O(106) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCC[CH]O(154) + [CH2]CCC(C)OO(43) <=> CCCCC=O(106) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCCC[O](127) + [CH2]CCC(C)OO(43) <=> CCCCC=O(106) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CCCO(157) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCO(130) origin: H_Abstraction
rxn: C[CH]CCCO(157) + CCCC(C)OO(24) <=> CCC[C](C)OO(72) + CCCCCO(130) origin: H_Abstraction
rxn: CC[CH]C(C)OO(40) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]CC(C)OO(42) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(41) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(43) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCOO(35) + CC[CH]CC=O(184) <=> CCCO[O](30) + CCCCC=O(106) origin: H_Abstraction
rxn: CCCOO(35) + C[CH]CCC=O(186) <=> CCCO[O](30) + CCCCC=O(106) origin: H_Abstraction
rxn: CCCO[O](30) + CCCCC=O(106) <=> CCCOO(35) + CCCC=C[O](187) origin: H_Abstraction
rxn: CCCOO(35) + [CH2]CCCC=O(188) <=> CCCO[O](30) + CCCCC=O(106) origin: H_Abstraction
rxn: CCCOO(35) + CCCC[C]=O(189) <=> CCCO[O](30) + CCCCC=O(106) origin: H_Abstraction
rxn: CC[CH]CC=O(184) + CCCC(C)OO(24) <=> CCCCC=O(106) + C[CH]CC(C)OO(42) origin: H_Abstraction
rxn: C[CH]CCC=O(186) + CCCC(C)OO(24) <=> CCCCC=O(106) + C[CH]CC(C)OO(42) origin: H_Abstraction
rxn: CCCCC=O(106) + C[CH]CC(C)OO(42) <=> CCCC=C[O](187) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCCC=O(188) + CCCC(C)OO(24) <=> CCCCC=O(106) + C[CH]CC(C)OO(42) origin: H_Abstraction
rxn: CCCCC=O(106) + C[CH]CC(C)OO(42) <=> CCCC[C]=O(189) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCC[CH]O(154) + CCC(CC)O[O](29) <=> CCCCC=O(106) + CCC(CC)OO(34) origin: Disproportionation
rxn: CCCC[CH]O(154) + CC[C](CC)OO(101) <=> CCCCC=O(106) + CCC(CC)OO(34) origin: Disproportionation
rxn: CCCCC[O](127) + CC[C](CC)OO(101) <=> CCCCC=O(106) + CCC(CC)OO(34) origin: Disproportionation
rxn: CCCC[CH]O(154) + C[CH]C(CC)OO(45) <=> CCCCC=O(106) + CCC(CC)OO(34) origin: Disproportionation
rxn: CCCCC[O](127) + C[CH]C(CC)OO(45) <=> CCCCC=O(106) + CCC(CC)OO(34) origin: Disproportionation
rxn: CCCC[CH]O(154) + [CH2]CC(CC)OO(46) <=> CCCCC=O(106) + CCC(CC)OO(34) origin: Disproportionation
rxn: CCCCC[O](127) + [CH2]CC(CC)OO(46) <=> CCCCC=O(106) + CCC(CC)OO(34) origin: Disproportionation
rxn: C[CH]CCCO(157) + CCC(CC)OO(34) <=> CCC(CC)O[O](29) + CCCCCO(130) origin: H_Abstraction
rxn: C[CH]CCCO(157) + CCC(CC)OO(34) <=> CC[C](CC)OO(101) + CCCCCO(130) origin: H_Abstraction
rxn: C[CH]C(CC)OO(45) + CCCCCO(130) <=> C[CH]CCCO(157) + CCC(CC)OO(34) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(46) + CCCCCO(130) <=> C[CH]CCCO(157) + CCC(CC)OO(34) origin: H_Abstraction
rxn: CCCCC=O(106) + [CH2]CCCC(12) <=> CC[CH]CC=O(184) + pentane(2) origin: H_Abstraction
rxn: CCCCC=O(106) + [CH2]CCCC(12) <=> C[CH]CCC=O(186) + pentane(2) origin: H_Abstraction
rxn: CCCCC=O(106) + [CH2]CCCC(12) <=> CCCC=C[O](187) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(106) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CCCCC=O(106) + [CH2]CCCC(12) <=> CCCC[C]=O(189) + pentane(2) origin: H_Abstraction
rxn: CC[CH]CC=O(184) + CCCCCOO(105) <=> CCCCC=O(106) + CCCCCO[O](104) origin: H_Abstraction
rxn: C[CH]CCC=O(186) + CCCCCOO(105) <=> CCCCC=O(106) + CCCCCO[O](104) origin: H_Abstraction
rxn: CCCCC=O(106) + CCCCCO[O](104) <=> CCCC=C[O](187) + CCCCCOO(105) origin: H_Abstraction
rxn: [CH2]CCCC=O(188) + CCCCCOO(105) <=> CCCCC=O(106) + CCCCCO[O](104) origin: H_Abstraction
rxn: CCCC[C]=O(189) + CCCCCOO(105) <=> CCCCC=O(106) + CCCCCO[O](104) origin: H_Abstraction
rxn: C[CH]CCCO(157) + CCCCCO[O](104) <=> CC=CCCO(192) + CCCCCOO(105) origin: Disproportionation
rxn: C[CH]CCCO(157) + CCCCCO[O](104) <=> C=CCCCO(193) + CCCCCOO(105) origin: Disproportionation
rxn: CC[CH]CC=O(184) + CC(CC(C)OO)OO(126) <=> CCCCC=O(106) + CC(CC(C)OO)O[O](103) origin: H_Abstraction
rxn: C[CH]CCC=O(186) + CC(CC(C)OO)OO(126) <=> CCCCC=O(106) + CC(CC(C)OO)O[O](103) origin: H_Abstraction
rxn: CCCCC=O(106) + CC(CC(C)OO)O[O](103) <=> CCCC=C[O](187) + CC(CC(C)OO)OO(126) origin: H_Abstraction
rxn: [CH2]CCCC=O(188) + CC(CC(C)OO)OO(126) <=> CCCCC=O(106) + CC(CC(C)OO)O[O](103) origin: H_Abstraction
rxn: CCCC[C]=O(189) + CC(CC(C)OO)OO(126) <=> CCCCC=O(106) + CC(CC(C)OO)O[O](103) origin: H_Abstraction
rxn: C[CH]CCCO(157) + CC(CC(C)OO)O[O](103) <=> CC=CCCO(192) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: C[CH]CCCO(157) + CC(CC(C)OO)O[O](103) <=> C=CCCCO(193) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: C=CC[CH]C(119) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(106) origin: Disproportionation
rxn: C=CC[CH]C(119) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106) origin: Disproportionation
rxn: [CH2]C=CCC(54) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(106) origin: Disproportionation
rxn: [CH2]C=CCC(54) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106) origin: Disproportionation
rxn: [CH2]CCC=C(121) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(106) origin: Disproportionation
rxn: [CH2]CCC=C(121) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106) origin: Disproportionation
rxn: C=[C]CCC(122) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(106) origin: Disproportionation
rxn: C=[C]CCC(122) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106) origin: Disproportionation
rxn: [CH]=CCCC(123) + CCCC[CH]O(154) <=> C=CCCC(17) + CCCCC=O(106) origin: Disproportionation
rxn: [CH]=CCCC(123) + CCCCC[O](127) <=> C=CCCC(17) + CCCCC=O(106) origin: Disproportionation
rxn: CC[CH]CC=O(184) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106) origin: Disproportionation
rxn: C[CH]CCC=O(186) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106) origin: Disproportionation
rxn: CCCC=C[O](187) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106) origin: Disproportionation
rxn: [CH2]CCCC=O(188) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106) origin: Disproportionation
rxn: CCCC[C]=O(189) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(106) origin: Disproportionation
rxn: CC[CH]CC=O(184) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106) origin: Disproportionation
rxn: C[CH]CCC=O(186) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106) origin: Disproportionation
rxn: CCCC=C[O](187) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106) origin: Disproportionation
rxn: [CH2]CCCC=O(188) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106) origin: Disproportionation
rxn: CCCC[C]=O(189) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(106) origin: Disproportionation
rxn: C=CC[CH]C(119) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(157) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CCCO(157) <=> [CH2]C=CCC(54) + CCCCCO(130) origin: H_Abstraction
rxn: [CH2]CCC=C(121) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(157) origin: H_Abstraction
rxn: C=[C]CCC(122) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(157) origin: H_Abstraction
rxn: [CH]=CCCC(123) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(157) origin: H_Abstraction
rxn: CCCC[CH]O(154) + CCCCCO[O](104) <=> CCCCC=O(106) + CCCCCOO(105) origin: Disproportionation
rxn: CCCC[CH]O(154) + CC[CH]CCOO(108) <=> CCCCC=O(106) + CCCCCOO(105) origin: Disproportionation
rxn: CCCCC[O](127) + CC[CH]CCOO(108) <=> CCCCC=O(106) + CCCCCOO(105) origin: Disproportionation
rxn: CCCC[CH]O(154) + CCC[CH]COO(107) <=> CCCCC=O(106) + CCCCCOO(105) origin: Disproportionation
rxn: CCCCC[O](127) + CCC[CH]COO(107) <=> CCCCC=O(106) + CCCCCOO(105) origin: Disproportionation
rxn: CCCC[CH]O(154) + C[CH]CCCOO(109) <=> CCCCC=O(106) + CCCCCOO(105) origin: Disproportionation
rxn: CCCCC[O](127) + C[CH]CCCOO(109) <=> CCCCC=O(106) + CCCCCOO(105) origin: Disproportionation
rxn: CCCC[CH]O(154) + CCCC[CH]OO(135) <=> CCCCC=O(106) + CCCCCOO(105) origin: Disproportionation
rxn: CCCCC[O](127) + CCCC[CH]OO(135) <=> CCCCC=O(106) + CCCCCOO(105) origin: Disproportionation
rxn: CCCC[CH]O(154) + [CH2]CCCCOO(110) <=> CCCCC=O(106) + CCCCCOO(105) origin: Disproportionation
rxn: CCCCC[O](127) + [CH2]CCCCOO(110) <=> CCCCC=O(106) + CCCCCOO(105) origin: Disproportionation
rxn: C[CH]CCCO(157) + CCCCCOO(105) <=> CCCCCO[O](104) + CCCCCO(130) origin: H_Abstraction
rxn: CC[CH]CCOO(108) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105) origin: H_Abstraction
rxn: CCC[CH]COO(107) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105) origin: H_Abstraction
rxn: C[CH]CCCOO(109) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105) origin: H_Abstraction
rxn: CCCC[CH]OO(135) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105) origin: H_Abstraction
rxn: [CH2]CCCCOO(110) + CCCCCO(130) <=> C[CH]CCCO(157) + CCCCCOO(105) origin: H_Abstraction
rxn: CCCC[CH]O(154) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: CCCC[CH]O(154) + C[C](CC(C)OO)OO(138) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: CCCCC[O](127) + C[C](CC(C)OO)OO(138) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: CCCC[CH]O(154) + CC([CH]C(C)OO)OO(115) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: CCCCC[O](127) + CC([CH]C(C)OO)OO(115) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: CCCC[CH]O(154) + [CH2]C(CC(C)OO)OO(116) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: CCCCC[O](127) + [CH2]C(CC(C)OO)OO(116) <=> CCCCC=O(106) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: C[CH]CCCO(157) + CC(CC(C)OO)OO(126) <=> CC(CC(C)OO)O[O](103) + CCCCCO(130) origin: H_Abstraction
rxn: C[CH]CCCO(157) + CC(CC(C)OO)OO(126) <=> C[C](CC(C)OO)OO(138) + CCCCCO(130) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(115) + CCCCCO(130) <=> C[CH]CCCO(157) + CC(CC(C)OO)OO(126) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(116) + CCCCCO(130) <=> C[CH]CCCO(157) + CC(CC(C)OO)OO(126) origin: H_Abstraction
rxn: CCCO[O](30) + CCCC[CH]O(154) <=> CCCOO(35) + CCCCC=O(106) origin: Disproportionation
rxn: C[CH]COO(76) + CCCC[CH]O(154) <=> CCCOO(35) + CCCCC=O(106) origin: Disproportionation
rxn: C[CH]COO(76) + CCCCC[O](127) <=> CCCOO(35) + CCCCC=O(106) origin: Disproportionation
rxn: CC[CH]OO(100) + CCCC[CH]O(154) <=> CCCOO(35) + CCCCC=O(106) origin: Disproportionation
rxn: CC[CH]OO(100) + CCCCC[O](127) <=> CCCOO(35) + CCCCC=O(106) origin: Disproportionation
rxn: [CH2]CCOO(77) + CCCC[CH]O(154) <=> CCCOO(35) + CCCCC=O(106) origin: Disproportionation
rxn: CCCOO(35) + C[CH]CCCO(157) <=> CCCO[O](30) + CCCCCO(130) origin: H_Abstraction
rxn: C[CH]COO(76) + CCCCCO(130) <=> CCCOO(35) + C[CH]CCCO(157) origin: H_Abstraction
rxn: CC[CH]OO(100) + CCCCCO(130) <=> CCCOO(35) + C[CH]CCCO(157) origin: H_Abstraction
rxn: [CH2]CCOO(77) + CCCCCO(130) <=> CCCOO(35) + C[CH]CCCO(157) origin: H_Abstraction
rxn: [O]O(13) + CCCC[CH]O(154) <=> OO(21) + CCCCC=O(106) origin: Disproportionation
rxn: OO(21) + C[CH]CCCO(157) <=> [O]O(13) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC=O(106) + CCCCC[O](127) <=> CC[CH]CC=O(184) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC=O(106) + CCCCC[O](127) <=> C[CH]CCC=O(186) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC=O(106) + CCCCC[O](127) <=> CCCC=C[O](187) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC=O(106) + CCCCC[O](127) <=> [CH2]CCCC=O(188) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC=O(106) + CCCCC[O](127) <=> CCCC[C]=O(189) + CCCCCO(130) origin: H_Abstraction
rxn: C=C[O](168) + CCCC[CH]O(154) <=> CC=O(85) + CCCCC=O(106) origin: Disproportionation
rxn: C=C[O](168) + CCCCC[O](127) <=> CC=O(85) + CCCCC=O(106) origin: Disproportionation
rxn: C[C]=O(169) + CCCC[CH]O(154) <=> CC=O(85) + CCCCC=O(106) origin: Disproportionation
rxn: C[C]=O(169) + CCCCC[O](127) <=> CC=O(85) + CCCCC=O(106) origin: Disproportionation
rxn: C[CH]O(170) + CC[CH]CC=O(184) <=> CC=O(85) + CCCCC=O(106) origin: Disproportionation
rxn: C[CH]O(170) + C[CH]CCC=O(186) <=> CC=O(85) + CCCCC=O(106) origin: Disproportionation
rxn: C[CH]O(170) + CCCC=C[O](187) <=> CC=O(85) + CCCCC=O(106) origin: Disproportionation
rxn: C[CH]O(170) + [CH2]CCCC=O(188) <=> CC=O(85) + CCCCC=O(106) origin: Disproportionation
rxn: C[CH]O(170) + CCCC[C]=O(189) <=> CC=O(85) + CCCCC=O(106) origin: Disproportionation
rxn: CC[O](84) + CC[CH]CC=O(184) <=> CC=O(85) + CCCCC=O(106) origin: Disproportionation
rxn: CC[O](84) + C[CH]CCC=O(186) <=> CC=O(85) + CCCCC=O(106) origin: Disproportionation
rxn: CC[O](84) + CCCC=C[O](187) <=> CC=O(85) + CCCCC=O(106) origin: Disproportionation
rxn: CC[O](84) + [CH2]CCCC=O(188) <=> CC=O(85) + CCCCC=O(106) origin: Disproportionation
rxn: CC[O](84) + CCCC[C]=O(189) <=> CC=O(85) + CCCCC=O(106) origin: Disproportionation
rxn: CC=O(85) + C[CH]CCCO(157) <=> C=C[O](168) + CCCCCO(130) origin: H_Abstraction
rxn: CC=O(85) + C[CH]CCCO(157) <=> C[C]=O(169) + CCCCCO(130) origin: H_Abstraction
rxn: [OH](22) + CCCC[CH]O(154) <=> O(62) + CCCCC=O(106) origin: Disproportionation
rxn: [OH](22) + CCCCCO(130) <=> O(62) + C[CH]CCCO(157) origin: H_Abstraction
rxn: CC[CH]CC=O(184) + CCCC[CH]O(154) <=> CCCCC=O(106) + CCCCC=O(106) origin: Disproportionation
rxn: CC[CH]CC=O(184) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106) origin: Disproportionation
rxn: C[CH]CCC=O(186) + CCCC[CH]O(154) <=> CCCCC=O(106) + CCCCC=O(106) origin: Disproportionation
rxn: C[CH]CCC=O(186) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106) origin: Disproportionation
rxn: CCCC=C[O](187) + CCCC[CH]O(154) <=> CCCCC=O(106) + CCCCC=O(106) origin: Disproportionation
rxn: CCCC=C[O](187) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106) origin: Disproportionation
rxn: [CH2]CCCC=O(188) + CCCC[CH]O(154) <=> CCCCC=O(106) + CCCCC=O(106) origin: Disproportionation
rxn: [CH2]CCCC=O(188) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106) origin: Disproportionation
rxn: CCCC[C]=O(189) + CCCC[CH]O(154) <=> CCCCC=O(106) + CCCCC=O(106) origin: Disproportionation
rxn: CCCC[C]=O(189) + CCCCC[O](127) <=> CCCCC=O(106) + CCCCC=O(106) origin: Disproportionation
rxn: CC[CH]CC=O(184) + CCCCCO(130) <=> CCCCC=O(106) + C[CH]CCCO(157) origin: H_Abstraction
rxn: C[CH]CCC=O(186) + CCCCCO(130) <=> CCCCC=O(106) + C[CH]CCCO(157) origin: H_Abstraction
rxn: CCCCC=O(106) + C[CH]CCCO(157) <=> CCCC=C[O](187) + CCCCCO(130) origin: H_Abstraction
rxn: [CH2]CCCC=O(188) + CCCCCO(130) <=> CCCCC=O(106) + C[CH]CCCO(157) origin: H_Abstraction
rxn: CCCCC=O(106) + C[CH]CCCO(157) <=> CCCC[C]=O(189) + CCCCCO(130) origin: H_Abstraction
rxn: C[CH]CCCO(157) + C[CH]CCCO(157) <=> CC=CCCO(192) + CCCCCO(130) origin: Disproportionation
rxn: C[CH]CCCO(157) + C[CH]CCCO(157) <=> C=CCCCO(193) + CCCCCO(130) origin: Disproportionation
rxn: CCCCCO[O](104) + CCCC(C)OO[O](66) <=> oxygen(1) + CCCCC=O(106) + CCCC(C)OO(24) origin: Peroxyl_Termination
rxn: CCCCCO[O](104) + CCC(CC)OO[O](67) <=> oxygen(1) + CCCCC=O(106) + CCC(CC)OO(34) origin: Peroxyl_Termination
rxn: CCCCCO[O](104) + CCCCCOO[O](131) <=> oxygen(1) + CCCCC=O(106) + CCCCCOO(105) origin: Peroxyl_Termination
rxn: CCCOO[O](92) + CCCCCO[O](104) <=> oxygen(1) + CCCOO(35) + CCCCC=O(106) origin: Peroxyl_Termination
rxn: [O]OO(180) + CCCCCO[O](104) <=> oxygen(1) + OO(21) + CCCCC=O(106) origin: Peroxyl_Termination
The tested model has 640 reactions that the original model does not have. ❌
rxn: oxygen(1) + C[CH]CCCOO(63) <=> CC(CCCOO)O[O](108) origin: R_Recombination
rxn: CC[CH]CC(7) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2) origin: H_Abstraction
rxn: [O]O(13) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CCCC(C)O[O](20) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]CC(C)OO(32) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCC(CC)O[O](37) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCC(CC)OO(42) origin: H_Abstraction
rxn: CCCCCO[O](35) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38) origin: H_Abstraction
rxn: C[CH]CCCOO(63) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38) origin: H_Abstraction
rxn: CC(CCCOO)O[O](108) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CC(CCCOO)O[O](108) <=> CC(C[CH]COO)OO(118) origin: intra_H_migration
rxn: [O]O(13) + C[CH]CCCOO(63) <=> CC(CCCOO)OO(121) origin: R_Recombination
rxn: [O]O(13) + CC(C[CH]COO)OO(118) <=> oxygen(1) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CC(C[CH]COO)OO(118) + pentane(2) <=> CC[CH]CC(7) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CC(C[CH]COO)OO(118) + pentane(2) <=> C[CH]CCC(11) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(C[CH]COO)OO(118) + pentane(2) origin: H_Abstraction
rxn: OO(21) + CC(CCCOO)O[O](108) <=> [O]O(13) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: OO(21) + CC(C[CH]COO)OO(118) <=> [O]O(13) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CC(C[CH]COO)OO(118) + CCC(CC)OO(42) <=> CCC(CC)O[O](37) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: C[CH]CCC(11) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CC[CH]CC(7) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CC[CH]CC(7) + CC(C[CH]COO)OO(118) <=> CCDumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines: Original model has 37 species. Test model has 37 species. ✅ Original model has 215 reactions. Test model has 241 reactions. ❌ The original model has 8 species that the tested model does not have. ❌ spc: C[CH2](6) spc: [CH2]CCC(9) spc: C=CCCC(17) spc: CCO[O](31) spc: CCOO(36) spc: CCCCC=O(106) spc: CCCCC[O](127) spc: C[CH]CCCO(157) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: C[CH]CCCOO(63) spc: CC(CCCOO)O[O](108) spc: CC(C[CH]COO)OO(118) spc: CC(CCCOO)OO(121) spc: [CH2]CCC(C)O(151) spc: CCC(170) spc: CCC[O](188) The original model has 75 reactions that the tested model does not have. ❌ rxn: CCH2 + [CH2]CC(5) <=> pentane(2) origin: R_Recombination rxn: CCOO <=> oxygen(1) + CCH2 origin: R_Recombination rxn: oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + C=CCCC(17) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: CCCC(C)OO <=> [O]O(13) + C=CCCC(17) origin: HO2_Elimination_from_PeroxyRadical rxn: oxygen(1) + [CH2]CCCC(12) <=> [O]O(13) + C=CCCC(17) origin: Disproportionation rxn: CCCCCOO <=> [O]O(13) + C=CCCC(17) origin: HO2_Elimination_from_PeroxyRadical rxn: CC[CH]CC(7) + [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) + [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) + CCCC(C)OO <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation rxn: C[CH]CCC(11) + CCCC(C)OO <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation rxn: [CH2]CCCC(12) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CC(C)OO(42) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation rxn: [CH2]CCCC(12) + CCC(CC)OO <=> C=CCCC(17) + CCC(CC)OO(34) origin: Disproportionation rxn: C[CH]CCC(11) + CCC(CC)OO <=> C=CCCC(17) + CCC(CC)OO(34) origin: Disproportionation rxn: [O]O(13) + CCH2 <=> CCOO(36) origin: R_Recombination rxn: CCOO(36) + CC[CH]CC(7) <=> CCOO + pentane(2) origin: H_Abstraction rxn: CCOO(36) + C[CH]CCC(11) <=> CCOO + pentane(2) origin: H_Abstraction rxn: CCOO(36) + [CH2]CCCC(12) <=> CCOO + pentane(2) origin: H_Abstraction rxn: [O]O(13) + CCOO <=> oxygen(1) + CCOO(36) origin: H_Abstraction rxn: CCOO(36) + CCCC(C)OO <=> CCOO + CCCC(C)OO(24) origin: H_Abstraction rxn: CCOO(36) + C[CH]CC(C)OO(42) <=> CCOO + CCCC(C)OO(24) origin: H_Abstraction rxn: CCOO(36) + CCC(CC)OO <=> CCOO + CCC(CC)OO(34) origin: H_Abstraction rxn: CCOO + C[CH]CCC(11) <=> CCOO(36) + CC=CCC(16) origin: Disproportionation rxn: CCOO + CC[CH]CC(7) <=> CCOO(36) + CC=CCC(16) origin: Disproportionation rxn: CCOO + [CH2]CCCC(12) <=> CCOO(36) + C=CCCC(17) origin: Disproportionation rxn: CCOO + C[CH]CCC(11) <=> CCOO(36) + C=CCCC(17) origin: Disproportionation rxn: [CH2]CCCC(12) + CCCCCOO <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation rxn: C[CH]CCC(11) + CCCCCOO <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation rxn: [CH2]CCCC(12) + CC(CC(C)OO)OO <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation rxn: C[CH]CCC(11) + CC(CC(C)OO)OO <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation rxn: CCOO + CCCOO(35) <=> CCOO(36) + CCCOO origin: H_Abstraction rxn: CCH2 + [CH2]CCOO(77) <=> CCCCCOO(105) origin: R_Recombination rxn: [O]O(13) + C[CH]CCC(11) <=> OO(21) + C=CCCC(17) origin: Disproportionation rxn: [O]O(13) + [CH2]CCCC(12) <=> OO(21) + C=CCCC(17) origin: Disproportionation rxn: OO(21) + CCOO <=> [O]O(13) + CCOO(36) origin: H_Abstraction rxn: [O]O(13) + CCCCCOO <=> oxygen(1) + OH + CCCCCO origin: Peroxyl_Disproportionation rxn: OH + CCCCCO <=> CCCCCOO(105) origin: R_Recombination rxn: CCCC(C)OO + CCCCCOO <=> oxygen(1) + CCCC(C)O + CCCCCO origin: Peroxyl_Disproportionation rxn: CCCCCOO + CCCCCOO <=> oxygen(1) + CCCCCO + CCCCCO origin: Peroxyl_Disproportionation rxn: [O]O(13) + CCOO <=> oxygen(1) + O(62) + CC=O(85) origin: Peroxyl_Termination rxn: CCOO(36) + CCCC(C)OO(24) <=> O(62) + CCOO + CCCC(C)O origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCC(C)OO(24) + CCCCCOO(105) <=> O(62) + CCCCCO + CCCC(C)OO origin: Bimolec_Hydroperoxide_Decomposition rxn: CCC(CC)OO(34) + CCCCCOO(105) <=> O(62) + CCCCCO + CCC(CC)OO origin: Bimolec_Hydroperoxide_Decomposition rxn: CCOO(36) + CCCCCOO(105) <=> O(62) + CCOO + CCCCCO origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCCCOO(105) + CCCCCOO(105) <=> O(62) + CCCCCO + CCCCCOO origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCCCOO(105) + CC(CC(C)OO)OO(126) <=> O(62) + CCCCCO + CC(CC(C)OO)OO origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(21) + CCOO(36) <=> OH + O(62) + CCOO origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCOO(35) + CCCCCOO(105) <=> O(62) + CCCOO + CCCCCO origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(21) + CCCCCOO(105) <=> [O]O(13) + O(62) + CCCCCO origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCOO + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation rxn: [CH2]CCOO(77) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation rxn: CCCOO + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation rxn: [CH2]CCOO(77) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation rxn: OH + [CH2]CCCC(12) <=> O(62) + C=CCCC(17) origin: Disproportionation rxn: OH + C[CH]CCC(11) <=> O(62) + C=CCCC(17) origin: Disproportionation rxn: CCCCCOO <=> OH + CCCCC=O(106) origin: intra_H_migration rxn: [O]O(13) + CCCCCOO <=> oxygen(1) + O(62) + CCCCC=O(106) origin: Peroxyl_Termination rxn: oxygen(1) + CCCCCO <=> [O]O(13) + CCCCC=O(106) origin: Disproportionation rxn: [O]O(13) + CCCCCO <=> OO(21) + CCCCC=O(106) origin: Disproportionation rxn: C[CH]CCC(11) + CCCCCO <=> CCCCC=O(106) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + CCCCCO <=> CCCCC=O(106) + pentane(2) origin: Disproportionation rxn: CCCCCO + CCCC(C)OO <=> CCCCC=O(106) + CCCC(C)OO(24) origin: Disproportionation rxn: CCCCCO + CCC(CC)OO <=> CCCCC=O(106) + CCC(CC)OO(34) origin: Disproportionation rxn: CCCCCO + CCCCCOO <=> CCCCC=O(106) + CCCCCOO(105) origin: Disproportionation rxn: CCCCCO + CC(CC(C)OO)OO <=> CCCCC=O(106) + CC(CC(C)OO)OO(126) origin: Disproportionation rxn: OH + CCCCCO <=> O(62) + CCCCC=O(106) origin: Disproportionation rxn: CCCOO + CCCCCO <=> CCCOO(35) + CCCCC=O(106) origin: Disproportionation rxn: CCCCCO + C[CH]CC(C)OO(42) <=> CCCCC=O(106) + CCCC(C)OO(24) origin: Disproportionation rxn: [CH2]CCCC(12) + CCCCCO <=> CCCCC=O(106) + pentane(2) origin: Disproportionation rxn: CCCCCO <=> C[CH]CCCO(157) origin: intra_H_migration rxn: [CH2]CCOO(77) + CCCCCO <=> CCCOO(35) + CCCCC=O(106) origin: Disproportionation The tested model has 101 reactions that the original model does not have. ❌ rxn: CCCCCOO <=> C[CH]CCCOO(63)` origin: intra_H_migration

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): 00:00:01:24
Current: Execution time (DD:HH:MM:SS): 00:00:01:26
Reference: Memory used: 2882.17 MB
Current: Memory used: 2896.70 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 kinetics! ❌
original:
rxn: OH(5) + H2CNH(61) <=> [CH2]NO(95) origin: R_Addition_MultipleBond
tested:
rxn: OH(5) + H2CNH(61) <=> [CH2]NO(95) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	1.10	2.31	2.86	3.10	3.18	3.05	2.47	1.87
k(T):	-3.31	-0.68	0.84	1.82	2.96	3.59	4.30	4.56

kinetics: Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
Identical kinetics comments:
kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri]
Euclidian distance = 2.0
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: NH2(41) + H2CNH(61) <=> [CH2]NN(97) origin: R_Addition_MultipleBond
tested:
rxn: NH2(41) + H2CNH(61) <=> [CH2]NN(97) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	1.10	2.31	2.86	3.10	3.18	3.05	2.47	1.87
k(T):	-3.31	-0.68	0.84	1.82	2.96	3.59	4.30	4.56

kinetics: Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")
Identical kinetics comments:
kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J]
Euclidian distance = 4.0
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: CH3(17) + H2CNH(61) <=> [CH2]NC(99) origin: R_Addition_MultipleBond
tested:
rxn: CH3(17) + H2CNH(61) <=> [CH2]NC(99) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	1.10	2.31	2.86	3.10	3.18	3.05	2.47	1.87
k(T):	-3.31	-0.68	0.84	1.82	2.96	3.59	4.30	4.56

kinetics: Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
Identical kinetics comments:
kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH]
Euclidian distance = 3.0
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: CH2O(18) + CH3(17) <=> [CH2]OC(108) origin: R_Addition_MultipleBond
tested:
rxn: CH2O(18) + CH3(17) <=> [CH2]OC(108) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-0.44	1.23	2.29	3.03	4.04	4.71	5.73	6.35
k(T):	-34.56	-23.98	-17.61	-13.35	-8.00	-4.78	-0.43	1.77

kinetics: Arrhenius(A=(5166.39,'cm^3/(mol*s)'), n=2.854, Ea=(7.163,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(1.5232e+11,'cm^3/(mol*s)'), n=0.87, Ea=(57.519,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH]
Euclidian distance = 3.0
family: R_Addition_MultipleBond
kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH]
Euclidian distance = 1.0
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: O(4) + HNO(48) <=> HNOO(47) origin: R_Addition_MultipleBond
tested:
rxn: O(4) + HNO(48) <=> HNOO(47) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	0.87	2.42	3.40	4.08	4.98	5.57	6.45	6.96
k(T):	2.54	3.81	4.61	5.17	5.92	6.41	7.15	7.60

kinetics: Arrhenius(A=(1.16997e+07,'cm^3/(mol*s)'), n=2.021, Ea=(7.142,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(8.69342e+07,'cm^3/(mol*s)'), n=1.9, Ea=(5.633,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")
Identical kinetics comments:
kinetics: Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet]
Euclidian distance = 2.8284271247461903
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: OH(5) + HNO(48) <=> HONHO(74) origin: R_Addition_MultipleBond
tested:
rxn: OH(5) + HNO(48) <=> HONHO(74) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	0.97	2.24	2.83	3.11	3.24	3.14	2.64	2.09
k(T):	-2.30	0.02	1.33	2.14	3.06	3.53	3.97	4.05

kinetics: Arrhenius(A=(9.88497e+35,'cm^3/(mol*s)'), n=-8.04, Ea=(12.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(3.03049e+24,'cm^3/(mol*s)'), n=-3.863, Ea=(15.393,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")
Identical kinetics comments:
kinetics: Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri]
Euclidian distance = 2.8284271247461903
family: R_Addition_MultipleBond

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): 00:00:02:23
Current: Execution time (DD:HH:MM:SS): 00:00:02:27
Reference: Memory used: 2747.02 MB
Current: Memory used: 2751.50 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 Failed Edge Comparison ❌

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

Non-identical kinetics! ❌
original:
rxn: CO2(13) + CH3(19) <=> CO[C]=O(82) origin: R_Addition_MultipleBond
tested:
rxn: CO2(13) + CH3(19) <=> CO[C]=O(82) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-12.00	-7.52	-4.78	-2.91	-0.52	0.98	3.09	4.24
k(T):	-34.24	-23.66	-17.30	-13.04	-7.69	-4.47	-0.13	2.08

kinetics: Arrhenius(A=(22935.3,'cm^3/(mol*s)'), n=2.538, Ea=(22.857,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
kinetics: Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction.
kinetics: Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: CH2O(18) + CH3(19) <=> [CH2]OC(86) origin: R_Addition_MultipleBond
tested:
rxn: CH2O(18) + CH3(19) <=> [CH2]OC(86) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-0.44	1.23	2.29	3.03	4.04	4.71	5.73	6.35
k(T):	-34.55	-23.96	-17.60	-13.34	-8.00	-4.77	-0.43	1.78

kinetics: Arrhenius(A=(5169.11,'cm^3/(mol*s)'), n=2.854, Ea=(7.163,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH]
Euclidian distance = 3.0
family: R_Addition_MultipleBond
kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH]
Euclidian distance = 1.0
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: CH3(19) + CH2CO(25) <=> C=[C]OC(89) origin: R_Addition_MultipleBond
tested:
rxn: CH3(19) + CH2CO(25) <=> C=[C]OC(89) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-1.21	0.50	1.58	2.33	3.34	4.01	5.01	5.60
k(T):	-34.55	-23.96	-17.60	-13.34	-8.00	-4.77	-0.43	1.78

kinetics: Arrhenius(A=(11467.7,'cm^3/(mol*s)'), n=2.538, Ea=(7.626,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
kinetics: Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH]
Euclidian distance = 2.0
family: R_Addition_MultipleBond
kinetics: Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH]
Euclidian distance = 1.0
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: CH3(19) + CH3CHO(35) <=> C[CH]OC(92) origin: R_Addition_MultipleBond
tested:
rxn: CH3(19) + CH3CHO(35) <=> C[CH]OC(92) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	0.80	2.53	3.60	4.34	5.29	5.90	6.77	7.25
k(T):	-34.55	-23.96	-17.60	-13.34	-8.00	-4.77	-0.43	1.78

kinetics: Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(8.577,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
kinetics: Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CsJ-HHH]
Euclidian distance = 3.0
family: R_Addition_MultipleBond
kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-CsH;CsJ-HHH]
Euclidian distance = 2.0
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: OH(5) + CH2O(18) <=> [CH2]OO(71) origin: R_Addition_MultipleBond
tested:
rxn: OH(5) + CH2O(18) <=> [CH2]OO(71) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-19.98	-13.28	-9.19	-6.42	-2.88	-0.68	2.40	4.05
k(T):	-18.71	-12.02	-7.94	-5.17	-1.63	0.57	3.64	5.29

kinetics: Arrhenius(A=(2330,'cm^3/(mol*s)'), n=3.17, Ea=(34.588,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(52242.9,'cm^3/(mol*s)'), n=3.136, Ea=(34.588,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.""")
Identical kinetics comments:
kinetics: Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri]
Euclidian distance = 2.0
family: R_Addition_MultipleBond
Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: HCO(14) + CH2O(18) <=> [CH2]OC=O(123) origin: R_Addition_MultipleBond
tested:
rxn: HCO(14) + CH2O(18) <=> [CH2]OC=O(123) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-5.15	-2.30	-0.55	0.64	2.16	3.11	4.45	5.18
k(T):	-34.55	-23.96	-17.60	-13.34	-8.00	-4.77	-0.43	1.78

kinetics: Arrhenius(A=(3.48081e+07,'cm^3/(mol*s)'), n=1.585, Ea=(14.575,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond""")
kinetics: Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad]
Euclidian distance = 3.0
family: R_Addition_MultipleBond
kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_pri_rad]
Euclidian distance = 2.23606797749979
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: HCO(14) + CH3CHO(35) <=> C[CH]OC=O(128) origin: R_Addition_MultipleBond
tested:
rxn: HCO(14) + CH3CHO(35) <=> C[CH]OC=O(128) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	0.80	2.53	3.60	4.34	5.29	5.90	6.77	7.25
k(T):	-34.55	-23.96	-17.60	-13.34	-8.00	-4.77	-0.43	1.78

kinetics: Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(8.577,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")
kinetics: Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad]
Euclidian distance = 3.0
family: R_Addition_MultipleBond
kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-CsH;CO_pri_rad]
Euclidian distance = 2.8284271247461903
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: CH2O(18) + CH3CO(33) <=> [CH2]OC(C)=O(132) origin: R_Addition_MultipleBond
tested:
rxn: CH2O(18) + CH3CO(33) <=> [CH2]OC(C)=O(132) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-10.64	-6.55	-4.10	-2.46	-0.42	0.81	2.45	3.26
k(T):	-34.55	-23.96	-17.60	-13.34	-8.00	-4.77	-0.43	1.78

kinetics: Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond""")
kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/NonDe]
Euclidian distance = 3.605551275463989
family: R_Addition_MultipleBond
kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_rad/NonDe]
Euclidian distance = 3.1622776601683795
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: CH2O(18) + CH2CHO(34) <=> [CH2]OOC=C(136) origin: R_Addition_MultipleBond
tested:
rxn: CH2O(18) + CH2CHO(34) <=> [CH2]OOC=C(136) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-40.87	-29.38	-22.48	-17.88	-12.13	-8.68	-4.08	-1.78
k(T):	-42.32	-30.58	-23.49	-18.74	-12.74	-9.10	-4.16	-1.61

kinetics: Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(63.125,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(60255.3,'cm^3/(mol*s)'), n=1.971, Ea=(63.125,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.""")
Identical kinetics comments:
kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe]
Euclidian distance = 3.0
family: R_Addition_MultipleBond
Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: CH2O(18) + C2H5(29) <=> [CH2]OCC(146) origin: R_Addition_MultipleBond
tested:
rxn: CH2O(18) + C2H5(29) <=> [CH2]OCC(146) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	0.09	1.54	2.47	3.13	4.03	4.63	5.57	6.14
k(T):	-34.55	-23.96	-17.60	-13.34	-8.00	-4.77	-0.43	1.78

kinetics: Arrhenius(A=(2336.15,'cm^3/(mol*s)'), n=2.856, Ea=(5.973,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")
kinetics: Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH]
Euclidian distance = 3.0
family: R_Addition_MultipleBond
kinetics: Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-HH;CsJ-CsHH]
Euclidian distance = 1.4142135623730951
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: CO2(13) + C2H5(29) <=> CCO[C]=O(164) origin: R_Addition_MultipleBond
tested:
rxn: CO2(13) + C2H5(29) <=> CCO[C]=O(164) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-10.67	-6.69	-4.25	-2.59	-0.44	0.91	2.82	3.87
k(T):	-34.24	-23.66	-17.30	-13.04	-7.69	-4.47	-0.13	2.08

kinetics: Arrhenius(A=(4684.62,'cm^3/(mol*s)'), n=2.542, Ea=(20.094,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 80.0 to 84.1 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
kinetics: Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 80.0 to 84.1 kJ/mol to match endothermicity of reaction.
kinetics: Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-CsHH]
Euclidian distance = 2.23606797749979
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: O=COO(177) + CH3(19) <=> OH(5) + COC=O(194) origin: R_Addition_MultipleBond
tested:
rxn: O=COO(177) + CH3(19) <=> OH(5) + COC=O(194) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-0.21	1.52	2.59	3.34	4.32	4.95	5.89	6.43
k(T):	-34.55	-23.96	-17.60	-13.34	-8.00	-4.77	-0.43	1.78

kinetics: Arrhenius(A=(6.77279e+06,'cm^3/(mol*s)'), n=1.964, Ea=(8.101,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH]
Euclidian distance = 3.0
family: R_Addition_MultipleBond
kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-NdH;CsJ-HHH]
Euclidian distance = 1.0
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: O=COO(177) + C2H5(29) <=> OH(5) + CCOC=O(197) origin: R_Addition_MultipleBond
tested:
rxn: O=COO(177) + C2H5(29) <=> OH(5) + CCOC=O(197) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	0.32	1.83	2.77	3.43	4.31	4.87	5.72	6.22
k(T):	-34.55	-23.96	-17.60	-13.34	-8.00	-4.77	-0.43	1.78

kinetics: Arrhenius(A=(3.06092e+06,'cm^3/(mol*s)'), n=1.966, Ea=(6.912,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")
kinetics: Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH]
Euclidian distance = 3.0
family: R_Addition_MultipleBond
kinetics: Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-NdH;CsJ-CsHH]
Euclidian distance = 1.4142135623730951
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: O=COO(177) + CH3CO(33) <=> OH(5) + CC(=O)OC=O(199) origin: R_Addition_MultipleBond
tested:
rxn: O=COO(177) + CH3CO(33) <=> OH(5) + CC(=O)OC=O(199) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-10.64	-6.55	-4.10	-2.46	-0.42	0.81	2.45	3.26
k(T):	-34.55	-23.96	-17.60	-13.34	-8.00	-4.77	-0.43	1.78

kinetics: Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond""")
kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/NonDe]
Euclidian distance = 3.605551275463989
family: R_Addition_MultipleBond
kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-NdH;CO_rad/NonDe]
Euclidian distance = 3.1622776601683795
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: CO2(13) + HCO(14) <=> O=[C]OC=O(206) origin: R_Addition_MultipleBond
tested:
rxn: CO2(13) + HCO(14) <=> O=[C]OC=O(206) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-10.34	-6.25	-3.80	-2.16	-0.12	1.11	2.75	3.56
k(T):	-34.24	-23.66	-17.30	-13.04	-7.69	-4.47	-0.13	2.08

kinetics: Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
kinetics: Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
kinetics: Estimated using template [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_pri_rad]
Euclidian distance = 2.8284271247461903
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: CO2(13) + CH3CO(33) <=> CC(=O)O[C]=O(208) origin: R_Addition_MultipleBond
tested:
rxn: CO2(13) + CH3CO(33) <=> CC(=O)O[C]=O(208) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-10.34	-6.25	-3.80	-2.16	-0.12	1.11	2.75	3.56
k(T):	-22.29	-14.96	-10.55	-7.60	-3.91	-1.68	1.31	2.82

kinetics: Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(5.69722e+11,'cm^3/(mol*s)'), n=0.434, Ea=(39.976,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_rad] + [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/NonDe]
Euclidian distance = 3.605551275463989
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
kinetics: Estimated using average of templates [R_R;CO_rad] + [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_rad/NonDe]
Euclidian distance = 3.605551275463989
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: CO2(13) + CH2CHO(34) <=> C=COO[C]=O(212) origin: R_Addition_MultipleBond
tested:
rxn: CO2(13) + CH2CHO(34) <=> C=COO[C]=O(212) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-50.52	-36.53	-28.14	-22.55	-15.56	-11.36	-5.77	-2.97
k(T):	-51.97	-37.74	-29.16	-23.41	-16.17	-11.79	-5.85	-2.80

kinetics: Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(76.78,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(76.78,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.""")
Identical kinetics comments:
kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: CO2(13) + CH2CHO(34) <=> C=COC([O])=O(213) origin: R_Addition_MultipleBond
tested:
rxn: CO2(13) + CH2CHO(34) <=> C=COC([O])=O(213) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-13.86	-9.12	-6.27	-4.38	-2.00	-0.58	1.32	2.27
k(T):	-15.32	-10.33	-7.29	-5.23	-2.61	-1.00	1.24	2.44

kinetics: Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(26.052,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(60255.3,'cm^3/(mol*s)'), n=1.971, Ea=(26.052,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.""")
Identical kinetics comments:
kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe]
Euclidian distance = 2.0
family: R_Addition_MultipleBond
Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: CO2(13) + [O]C=O(56) <=> O=[C]OOC=O(214) origin: R_Addition_MultipleBond
tested:
rxn: CO2(13) + [O]C=O(56) <=> O=[C]OOC=O(214) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-17.15	-11.44	-8.01	-5.72	-2.86	-1.15	1.14	2.29
k(T):	-18.61	-12.64	-9.02	-6.58	-3.47	-1.57	1.07	2.46

kinetics: Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(31.395,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(241021,'cm^3/(mol*s)'), n=1.971, Ea=(31.395,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.""")
Identical kinetics comments:
kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 4.0
family: R_Addition_MultipleBond
Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: CO2(13) + [O]C=O(56) <=> [O]C(=O)OC=O(215) origin: R_Addition_MultipleBond
tested:
rxn: CO2(13) + [O]C=O(56) <=> [O]C(=O)OC=O(215) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-5.69	-2.92	-1.25	-0.14	1.25	2.08	3.19	3.75
k(T):	-7.15	-4.12	-2.26	-1.00	0.64	1.66	3.12	3.92

kinetics: Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(15.25,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 60.1 to 63.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(15.25,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 58.3 to 63.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 60.1 to 63.8 kJ/mol to match endothermicity of reaction.
kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 58.3 to 63.8 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2O(18) <=> [CH2]OOC=O(216) origin: R_Addition_MultipleBond
tested:
rxn: [O]C=O(56) + CH2O(18) <=> [CH2]OOC=O(216) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-7.51	-4.28	-2.34	-1.05	0.57	1.54	2.83	3.48
k(T):	-8.96	-5.48	-3.35	-1.91	-0.04	1.12	2.76	3.65

kinetics: Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(17.741,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(17.741,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.""")
Identical kinetics comments:
kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2CO(25) <=> C=[C]OOC=O(218) origin: R_Addition_MultipleBond
tested:
rxn: [O]C=O(56) + CH2CO(25) <=> C=[C]OOC=O(218) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-23.74	-16.45	-12.08	-9.16	-5.52	-3.33	-0.42	1.04
k(T):	-25.19	-17.66	-13.09	-10.02	-6.13	-3.75	-0.49	1.21

kinetics: Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(40.022,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(40.022,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.""")
Identical kinetics comments:
kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2CO(25) <=> O=[C]COC=O(219) origin: R_Addition_MultipleBond
tested:
rxn: [O]C=O(56) + CH2CO(25) <=> O=[C]COC=O(219) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-5.05	-2.44	-0.87	0.18	1.49	2.27	3.32	3.84
k(T):	-1.20	0.33	1.30	1.97	2.87	3.44	4.31	4.81

kinetics: Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(14.369,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(7.093,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
Identical kinetics comments:
kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2CO(25) <=> [CH2]C(=O)OC=O(220) origin: R_Addition_MultipleBond
tested:
rxn: [O]C=O(56) + CH2CO(25) <=> [CH2]C(=O)OC=O(220) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-5.05	-2.44	-0.87	0.18	1.49	2.27	3.32	3.84
k(T):	-1.20	0.33	1.30	1.97	2.87	3.44	4.31	4.81

kinetics: Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(14.369,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(7.093,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
Identical kinetics comments:
kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H4(27) <=> [CH2]COC=O(221) origin: R_Addition_MultipleBond
tested:
rxn: [O]C=O(56) + C2H4(27) <=> [CH2]COC=O(221) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-3.73	-1.38	0.07	1.05	2.33	3.13	4.27	4.90
k(T):	2.95	3.41	3.77	4.07	4.54	4.91	5.59	6.08

kinetics: Arrhenius(A=(7.54719e+06,'cm^3/(mol*s)'), n=1.61, Ea=(11.8,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(0.111714,'cm^3/(mol*s)'), n=3.942, Ea=(-0.183,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 2956 used for Cds-HH_Cds-HH;O_rad/OneDe Exact match found for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")
kinetics: Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 4.0
family: R_Addition_MultipleBond
kinetics: From training reaction 2956 used for Cds-HH_Cds-HH;O_rad/OneDe
Exact match found for rate rule [Cds-HH_Cds-HH;O_rad/OneDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH3CHO(35) <=> C[CH]OOC=O(222) origin: R_Addition_MultipleBond
tested:
rxn: [O]C=O(56) + CH3CHO(35) <=> C[CH]OOC=O(222) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-8.95	-5.03	-2.67	-1.08	0.93	2.14	3.80	4.65
k(T):	-9.68	-5.64	-3.17	-1.51	0.62	1.93	3.76	4.74

kinetics: Arrhenius(A=(4.5607e+10,'cm^3/(mol*s)'), n=0.695, Ea=(21.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(3.10497e+07,'cm^3/(mol*s)'), n=1.681, Ea=(21.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.""")
Identical kinetics comments:
kinetics: Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe]
Euclidian distance = 4.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: CO2(13) + CH2OH(30) <=> O=[C]OCO(231) origin: R_Addition_MultipleBond
tested:
rxn: CO2(13) + CH2OH(30) <=> O=[C]OCO(231) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-6.96	-3.91	-2.03	-0.75	0.90	1.93	3.40	4.21
k(T):	-34.24	-23.66	-17.30	-13.04	-7.69	-4.47	-0.13	2.08

kinetics: Arrhenius(A=(207386,'cm^3/(mol*s)'), n=1.993, Ea=(15.394,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 59.3 to 64.4 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
kinetics: Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 59.3 to 64.4 kJ/mol to match endothermicity of reaction.
kinetics: Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-OsHH]
Euclidian distance = 2.23606797749979
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond

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 ✅

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:57
Current: Execution time (DD:HH:MM:SS): 00:00:00:56
Reference: Memory used: 2856.26 MB
Current: Memory used: 2859.39 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

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): 00:00:00:38
Current: Execution time (DD:HH:MM:SS): 00:00:00:36
Reference: Memory used: 2961.50 MB
Current: Memory used: 2981.74 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): 00:00:02:31
Current: Execution time (DD:HH:MM:SS): 00:00:02:22
Reference: Memory used: 3436.34 MB
Current: Memory used: 3436.72 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. ✅

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): 00:00:05:56
Current: Execution time (DD:HH:MM:SS): 00:00:06:12
Reference: Memory used: 3360.88 MB
Current: Memory used: 3399.93 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 37 species.
Test model has 37 species. ✅
Original model has 233 reactions.
Test model has 202 reactions. ❌
The original model has 7 species that the tested model does not have. ❌
spc: CC=CCC(16)
spc: C[CH]C(CC)OO(30)
spc: CCOO
spc: CC[CH]C(C)OO(46)
spc: CCOO(72)
spc: C[CH]OCCC(128)
spc: CCC1OC1C(160)
The tested model has 7 species that the original model does not have. ❌
spc: C=CC(18)
spc: CC(=O)CC(C)OO(95)
spc: [CH2]CCC(C)O(132)
spc: C=CCC(C)O(147)
spc: CCCO
spc: CCC=O(179)
spc: C=O(203)
The original model has 89 reactions that the tested model does not have. ❌
rxn: CCO[O](34) <=> oxygen(1) + C[CH2](6) origin: R_Recombination
rxn: CCOO(72) + CC[CH]CC(7) <=> CCO[O](34) + pentane(2) origin: H_Abstraction
rxn: CCOO(72) + C[CH]CCC(11) <=> CCO[O](34) + pentane(2) origin: H_Abstraction
rxn: CCOO(72) + [CH2]CCCC(12) <=> CCO[O](34) + pentane(2) origin: H_Abstraction
rxn: CCOO(72) + CCC(CC)O[O](19) <=> CCO[O](34) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCOO(72) + CCCC(C)O[O](33) <=> CCO[O](34) + CCCC(C)OO(58) origin: H_Abstraction
rxn: [O]O(13) + C[CH2](6) <=> CCOO(72) origin: R_Recombination
rxn: [O]O(13) + CCO[O](34) <=> oxygen(1) + CCOO(72) origin: H_Abstraction
rxn: CCOO(72) + CCCC(C)OO(58) <=> O(40) + CCO[O](34) + CCCC(C)[O](64) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCO[O](34) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25) origin: Disproportionation
rxn: CCO[O](34) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25) origin: Disproportionation
rxn: CCO[O](34) <=> [OH](21) + CC=O(61) origin: intra_H_migration
rxn: [O]O(13) + CCO[O](34) <=> oxygen(1) + O(40) + CC=O(61) origin: Peroxyl_Termination
rxn: CCOO(72) + C[CH]CC(C)OO(48) <=> CCO[O](34) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CC=O(61) + [CH2]CC(5) <=> C[CH]OCCC(128) origin: R_Addition_MultipleBond
rxn: CC[CH]C(C)OO(46) <=> CCCC(C)O[O](33) origin: intra_H_migration
rxn: [O]O(13) + CC[CH]C(C)OO(46) <=> oxygen(1) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CC[CH]C(C)OO(46) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(58) origin: H_Abstraction
rxn: OO(20) + CC[CH]C(C)OO(46) <=> [O]O(13) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CC[CH]C(C)OO(46) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CCCC(C)OO(58) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCC(C)OO(58) <=> CCC(38) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: CC[CH]C(C)OO(46) + CCCC(C)OO(58) <=> CCCC(C)O[O](33) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CCCOO(59) + CC[CH]C(C)OO(46) <=> CCCO[O](36) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CCOO(72) + CC[CH]C(C)OO(46) <=> CCO[O](34) + CCCC(C)OO(58) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC[CH]C(C)OO(46) <=> C=CCCC(25) + CCCC(C)OO(58) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> C=CCCC(25) + CCCC(C)OO(58) origin: Disproportionation
rxn: CC[CH]C(C)OO(46) + CCCCCOO(90) <=> CCCCCO[O](71) + CCCC(C)OO(58) origin: H_Abstraction
rxn: [OH](21) + CCCC(C)OO(58) <=> O(40) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: CC[CH]C(C)OO(46) <=> C[CH]CC(C)OO(48) origin: intra_H_migration
rxn: CC[CH]C(C)OO(46) + CCCC(C)OO(58) <=> C[CH]CC(C)OO(48) + CCCC(C)OO(58) origin: H_Abstraction
rxn: C[CH]C(CC)OO(30) <=> CCC(CC)O[O](19) origin: intra_H_migration
rxn: [O]O(13) + C[CH]C(CC)OO(30) <=> oxygen(1) + CCC(CC)OO(23) origin: H_Abstraction
rxn: C[CH]C(CC)OO(30) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(23) origin: H_Abstraction
rxn: OO(20) + C[CH]C(CC)OO(30) <=> [O]O(13) + CCC(CC)OO(23) origin: H_Abstraction
rxn: C[CH]C(CC)OO(30) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(23) origin: H_Abstraction
rxn: C[CH]C(CC)OO(30) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CCC(CC)OO(23) origin: H_Abstraction
rxn: C[CH]C(CC)OO(30) + CCCC(C)OO(58) <=> CCCC(C)O[O](33) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCCOO(59) + C[CH]C(CC)OO(30) <=> CCCO[O](36) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCOO(72) + C[CH]C(CC)OO(30) <=> CCO[O](34) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]C(CC)OO(30) <=> C=CCCC(25) + CCC(CC)OO(23) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]C(CC)OO(30) <=> C=CCCC(25) + CCC(CC)OO(23) origin: Disproportionation
rxn: C[CH]C(CC)OO(30) + CCCCCOO(90) <=> CCCCCO[O](71) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [OH](21) + CCC(CC)OO(23) <=> O(40) + C[CH]C(CC)OO(30) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC(CC)OO(23) <=> CCC(38) + C[CH]C(CC)OO(30) origin: H_Abstraction
rxn: C[CH]C(CC)OO(30) + CCCC(C)OO(58) <=> C[CH]CC(C)OO(48) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + CCCC(C)OO(58) origin: H_Abstraction
rxn: oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16) origin: Disproportionation
rxn: [O]O(13) + CC[CH]CC(7) <=> OO(20) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CCC(CC)O[O](19) <=> [O]O(13) + CC=CCC(16) origin: HO2_Elimination_from_PeroxyRadical
rxn: oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16) origin: Disproportionation
rxn: CCCC(C)O[O](33) <=> [O]O(13) + CC=CCC(16) origin: HO2_Elimination_from_PeroxyRadical
rxn: C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + C[CH]CCC(11) <=> OO(20) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](19) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](71) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](19) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](71) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(38) + CC=CCC(16) origin: Disproportionation
rxn: CCCO[O](36) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]CC(7) <=> CCC(38) + CC=CCC(16) origin: Disproportionation
rxn: CCCO[O](36) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(48) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(48) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: [O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(46) origin: R_Addition_MultipleBond
rxn: [O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(30) origin: R_Addition_MultipleBond
rxn: C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]C(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]C(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: CC[CH]C(C)OO(46) <=> [OH](21) + CCC1OC1C(160) origin: Cyclic_Ether_Formation
rxn: C[CH]C(CC)OO(30) <=> [OH](21) + CCC1OC1C(160) origin: Cyclic_Ether_Formation
rxn: C[CH]CCC(11) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[CH]CC(7) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]C(CC)OO(30) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(58) origin: H_Abstraction
rxn: OO(20) + CCOO(72) <=> [OH](21) + O(40) + CCO[O](34) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCO[O](34) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16) origin: Disproportionation
rxn: CCO[O](34) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16) origin: Disproportionation
rxn: [OH](21) + C[CH]CCC(11) <=> O(40) + CC=CCC(16) origin: Disproportionation
rxn: [OH](21) + CC[CH]CC(7) <=> O(40) + CC=CCC(16) origin: Disproportionation
The tested model has 58 reactions that the original model does not have. ❌
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: 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) + [CH2]CC(5) <=> C=CC(18) + CCC(156) origin: Disproportionation
rxn: CCCO[O](155) <=> [O]O(13) + C=CC(18) origin: HO2_Elimination_from_PeroxyRadical
rxn: oxygen(1) + [CH2]CCC(C)O(132) <=> [O]O(13) + C=CCC(C)O(147) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(147) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + [CH2]CCC(C)O(132) <=> OO(23) + C=CCC(C)O(147) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(147) + pentane(2) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCCC(C)O[O](20) <=> C=CCC(C)O(147) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCC(CC)O[O](22) <=> C=CCC(C)O(147) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(147) + pentane(2) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCCCCO[O](61) <=> C=CCC(C)O(147) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + C[CH]CC(C)OO(34) <=> C=CCC(C)O(147) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(147) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCC(C)O(132) <=> CCC(156) + C=CCC(C)O(147) origin: Disproportionation
rxn: C=CCC(C)O(147) <=> CC=O(126) + C=CC(18) origin: Retroene
rxn: [O]O(13) + CCCO[O](155) <=> oxygen(1) + [OH](25) + CCC[O](178) origin: Peroxyl_Disproportionation
rxn: CCCO[O](155) + CCCC(C)O[O](20) <=> oxygen(1) + CCC[O](178) + CCCC(C)[O](41) origin: Peroxyl_Disproportionation
rxn: CCCO[O](155) + CCCO[O](155) <=> oxygen(1) + CCC[O](178) + CCC[O](178) origin: Peroxyl_Disproportionation
rxn: CCCO[O](155) + [CH2]CCC(C)O(132) <=> CCCOO(160) + C=CCC(C)O(147) origin: Disproportionation
rxn: [CH2]CC(5) + CCCO[O](155) <=> C=CC(18) + CCCOO(160) origin: Disproportionation
rxn: [OH](25) + CCC[O](178) <=> CCCOO(160) origin: R_Recombination
rxn: CCCOO(160) + CCCC(C)OO(24) <=> O(42) + CCC[O](178) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(160) + CCC(CC)OO(27) <=> O(42) + CCC[O](178) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(160) + CCCCCOO(78) <=> O(42) + CCC[O](178) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCOO(160) <=> [O]O(13) + O(42) + CCC[O](178) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](25) + [CH2]CCC(C)O(132) <=> O(42) + C=CCC(C)O(147) origin: Disproportionation
rxn: CCCOO(160) + CC(CC(C)OO)OO(98) <=> O(42) + CCC[O](178) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(160) + CCCOO(160) <=> O(42) + CCC[O](178) + CCCO[O](155) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + CCCO[O](155) <=> oxygen(1) + O(42) + CCC=O(179) origin: Peroxyl_Termination
rxn: oxygen(1) + CCC[O](178) <=> [O]O(13) + CCC=O(179) origin: Disproportionation
rxn: CCC[O](178) + C[CH]CCC(11) <=> CCC=O(179) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + CCC[O](178) <=> OO(23) + CCC=O(179) origin: Disproportionation
rxn: CCC[O](178) + CC[CH]CC(7) <=> CCC=O(179) + pentane(2) origin: Disproportionation
rxn: CCC[O](178) + CCCC(C)O[O](20) <=> CCC=O(179) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](178) + CCC(CC)O[O](22) <=> CCC=O(179) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC[O](178) + CCCCCO[O](61) <=> CCC=O(179) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[O](178) + CC(CC(C)OO)O[O](91) <=> CCC=O(179) + 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(203) + C[CH2](6) <=> CCC[O](178) origin: R_Addition_MultipleBond
rxn: CCC[O](178) + [CH2]CCCC(12) <=> CCC=O(179) + pentane(2) origin: Disproportionation
rxn: CCC[O](178) + C[CH]CC(C)OO(34) <=> CCC=O(179) + CCCC(C)OO(24) origin: Disproportionation
rxn: [OH](25) + CCC[O](178) <=> O(42) + CCC=O(179) origin: Disproportionation
rxn: [CH2]CC(5) + CCC[O](178) <=> CCC=O(179) + CCC(156) origin: Disproportionation
rxn: CCC[O](178) + CCCO[O](155) <=> CCC=O(179) + CCCOO(160) origin: Disproportionation

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 206 species.
Test model has 248 species. ❌
Original model has 1508 reactions.
Test model has 2057 reactions. ❌
The original model has 43 species that the tested model does not have. ❌
spc: CCOOOO
spc: COO(91)
spc: [CH2]COCCC(144)
spc: C[CH]COCC(146)
spc: [CH2]CCOCC(147)
spc: CCCOCC(149)
spc: CC[CH]COO(157)
spc: C[CH]C(C)OO(158)
spc: CCC(C)C=O(159)
spc: CCC1OC1C(160)
spc: CCC=C(C)OO(161)
spc: CCC=COO(162)
spc: C=CC(C)OO(163)
spc: CCC(O)C(C)O
spc: CC=C(CC)OO(165)
spc: C=CC(CC)OO(166)
spc: CC=COO(167)
spc: CCC([O])C(C)O(168)
spc: CCC(O[O])C(C)OO(169)
spc: CCC(OO)C(C)OO
spc: CC=CC(174)
spc: C=CC(C)C(175)
spc: [CH2]C=CC(176)
spc: C[CH]C=CC(178)
spc: [CH]=CCC(180)
spc: CC=[C]CC(181)
spc: C[C]=CCC(182)
spc: CC[C]CC(183)
spc: [CH]C(184)
spc: O-2(185)
spc: CCC1CO1(186)
spc: CC1OC1C(187)
spc: CC1[CH]O1(188)
spc: CC[C]1OC1C(189)
spc: CCC1[CH]O1(190)
spc: CCC1O[C]1C(191)
spc: [CH2]C1OC1C(192)
spc: C[CH]C1OC1C(193)
spc: [CH2]C1OC1CC(194)
spc: [CH2]CC1OC1C(195)
spc: C[CH]C(CC)OOO(200)
spc: CC[CH]C(C)OOO(201)
spc: C[CH]C(O)CC(202)
The tested model has 85 species that the original model does not have. ❌
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: 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: CCCC(C)OO(133)
spc: CC(CC(C)([O])O)OO(137)
spc: CC(=O)CC(C)OOO
spc: [CH2]CCCO(144)
spc: [CH2]CO(146)
spc: C=CCC(C)O(147)
spc: [CH2]C(C)O(148)
spc: CC(O)CCCOO
spc: CC(O)CCCOO(159)
spc: C=[C]C(173)
spc: C[C]C(175)
spc: [CH]CC(176)
spc: CC(C)OO
spc: CC(C)O(182)
spc: CC1COC1C(185)
spc: C=COC(C)C(186)
spc: C=CCOCC(188)
spc: C=CCCO(191)
spc: C=CC=CC(192)
spc: C=CCC=C(193)
spc: C=CCC(C)O
spc: C=CC[CH]O(195)
spc: C=CCCO(196)
spc: C=C[CH]C(C)O(197)
spc: [CH2]C(O)CC=C(198)
spc: C=[C]CC(C)O(199)
spc: [CH]=CCC(C)O(200)
spc: C[C]CC(C)O(201)
spc: [CH]CCC(C)O(202)
spc: C=O(203)
spc: CC[CH]O(204)
spc: C[CH]CO(205)
spc: [CH2]CCO(206)
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: CCCOOCC(235)
spc: CC1CCO1(236)
spc: CC1COC1(237)
spc: C=CCOC(238)
spc: CCC1COO1(239)
spc: CC=COOC(240)
spc: CC=COCO(241)
spc: C1COO1(243)
spc: [CH2]OCC(244)

Non-identical thermo! ❌
original: [H]
tested: [H]

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
53.03	26.58	4.97	4.97	4.97	4.97	4.97	4.97	4.97
52.18	24.75	4.97	4.97	4.97	4.97	4.97	4.97	4.97

thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: hydrogen
thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: [H]
The original model has 493 reactions that the tested model does not have. ❌
rxn: CCOO(72) + CC[CH]CC(7) <=> CCO[O](34) + pentane(2) origin: H_Abstraction
rxn: CCOO(72) + C[CH]CCC(11) <=> CCO[O](34) + pentane(2) origin: H_Abstraction
rxn: CCOO(72) + [CH2]CCCC(12) <=> CCO[O](34) + pentane(2) origin: H_Abstraction
rxn: CCOO(72) + CCC(CC)O[O](19) <=> CCO[O](34) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCOO(72) + CCCC(C)O[O](33) <=> CCO[O](34) + CCCC(C)OO(58) origin: H_Abstraction
rxn: [O]O(13) + CCO[O](34) <=> oxygen(1) + CCOO(72) origin: H_Abstraction
rxn: CCOO(72) + CCCC(C)OO(58) <=> O(40) + CCO[O](34) + CCCC(C)[O](64) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCO[O](34) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25) origin: Disproportionation
rxn: CCO[O](34) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25) origin: Disproportionation
rxn: CCO[O](34) <=> [OH](21) + CC=O(61) origin: intra_H_migration
rxn: CCOO(72) + C[CH]CC(C)OO(48) <=> CCO[O](34) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CCOO(72) + CC[CH]C(C)OO(46) <=> CCO[O](34) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CCOO(72) + C[CH]C(CC)OO(30) <=> CCO[O](34) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + CCCC(C)OO(58) origin: H_Abstraction
rxn: [O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(46) origin: R_Addition_MultipleBond
rxn: [O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(30) origin: R_Addition_MultipleBond
rxn: C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]C(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]C(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: CC[CH]C(C)OO(46) <=> [OH](21) + CCC1OC1C(160) origin: Cyclic_Ether_Formation
rxn: C[CH]C(CC)OO(30) <=> [OH](21) + CCC1OC1C(160) origin: Cyclic_Ether_Formation
rxn: OO(20) + CCOO(72) <=> [OH](21) + O(40) + CCO[O](34) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCO[O](34) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16) origin: Disproportionation
rxn: CCO[O](34) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16) origin: Disproportionation
rxn: [OH](21) + C[CH]CCC(11) <=> O(40) + CC=CCC(16) origin: Disproportionation
rxn: [OH](21) + CC[CH]CC(7) <=> O(40) + CC=CCC(16) origin: Disproportionation
rxn: [O]OO(24) + [O]OO(24) <=> oxygen(1) + [O]O(13) + [O]O(13) origin: Peroxyl_Disproportionation
rxn: [O]OO(24) + CCC(CC)OO[O](43) <=> oxygen(1) + [O]O(13) + CCC(CC)O[O](19) origin: Peroxyl_Disproportionation
rxn: [CH2](3) + CO[O](60) <=> CCO[O](34) origin: 1,2_Insertion_carbene
rxn: CCO[O](34) <=> [O]O(13) + C=C(27) origin: HO2_Elimination_from_PeroxyRadical
rxn: CCO[O](34) <=> [CH2]COO(62) origin: intra_H_migration
rxn: oxygen(1) + CCO[O](34) <=> CCOOO[O](70) origin: R_Recombination
rxn: CCOO(72) + CC[C](CC)OO(52) <=> CCO[O](34) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCOO(72) + [CH2]CC(CC)OO(31) <=> CCO[O](34) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCOO(72) + CCC[C](C)OO(67) <=> CCO[O](34) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CCOO(72) + [CH2]C(CCC)OO(47) <=> CCO[O](34) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CCOO(72) + [CH2]CCC(C)OO(49) <=> CCO[O](34) + CCCC(C)OO(58) origin: H_Abstraction
rxn: oxygen(1) + [OH](21) <=> [O]OO(24) origin: R_Recombination
rxn: [CH2](3) + COO(91) <=> CCOO(72) origin: 1,2_Insertion_carbene
rxn: [OH](21) + CC[O](92) <=> CCOO(72) origin: R_Recombination
rxn: [H](8) + CCO[O](34) <=> CCOO(72) origin: R_Recombination
rxn: [CH3](10) + [CH2]OO(93) <=> CCOO(72) origin: R_Recombination
rxn: [H](8) + C[CH]OO(65) <=> CCOO(72) origin: R_Recombination
rxn: [H](8) + [CH2]COO(62) <=> CCOO(72) origin: R_Recombination
rxn: [O]O(13) + C[CH]OO(65) <=> oxygen(1) + CCOO(72) origin: H_Abstraction
rxn: [O]O(13) + [CH2]COO(62) <=> oxygen(1) + CCOO(72) origin: H_Abstraction
rxn: CCOO(72) + CCC(CC)OO(23) <=> O(40) + CC[O](92) + CCC(CC)O[O](19) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCOO(72) + CCC(CC)OO(23) <=> O(40) + CCO[O](34) + CCC([O])CC(39) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCOO(72) + CCCC(C)OO(58) <=> O(40) + CC[O](92) + CCCC(C)O[O](33) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCOO(72) + CCCCCOO(90) <=> O(40) + CCO[O](34) + CCCCC[O](94) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCOO(72) + CCCCCOO(90) <=> O(40) + CC[O](92) + CCCCCO[O](71) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]OO(65) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25) origin: Disproportionation
rxn: [CH2]COO(62) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25) origin: Disproportionation
rxn: C[CH]OO(65) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25) origin: Disproportionation
rxn: [CH2]COO(62) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25) origin: Disproportionation
rxn: CCOO(72) + CCCC(C)[O](64) <=> CCO[O](34) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCOO(72) + CCCC(C)[O](64) <=> C[CH]OO(65) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCOO(72) + CCCC(C)[O](64) <=> [CH2]COO(62) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCCOO(59) + CCCC(C)[O](64) <=> CCCO[O](36) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCCOO(59) + CCCC(C)[O](64) <=> C[CH]COO(54) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCCOO(59) + CCCC(C)[O](64) <=> CC[CH]OO(51) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCCOO(59) + CCCC(C)[O](64) <=> [CH2]CCOO(55) + CCCC(C)O(107) origin: H_Abstraction
rxn: [O]OO(24) + CCCC(C)OO[O](106) <=> oxygen(1) + [O]O(13) + CCCC(C)O[O](33) origin: Peroxyl_Disproportionation
rxn: [CH2](3) + C[CH]OCC(142) <=> C[CH]OCCC(128) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + C[CH]OCC(142) <=> C[CH]OCCC(128) origin: 1,2_Insertion_carbene
rxn: [H](8) + C=COCCC(143) <=> C[CH]OCCC(128) origin: R_Addition_MultipleBond
rxn: [CH2]COCCC(144) <=> C[CH]OCCC(128) origin: intra_H_migration
rxn: CC[CH]OCC(145) <=> C[CH]OCCC(128) origin: intra_H_migration
rxn: C[CH]COCC(146) <=> C[CH]OCCC(128) origin: intra_H_migration
rxn: [CH2]CCOCC(147) <=> C[CH]OCCC(128) origin: intra_H_migration
rxn: CC[CH]CC(7) + CCCOCC(149) <=> C[CH]OCCC(128) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCOCC(149) <=> C[CH]OCCC(128) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCOCC(149) <=> C[CH]OCCC(128) + pentane(2) origin: H_Abstraction
rxn: [OH](21) + CCC(38) <=> O(40) + C[CH]C(32) origin: H_Abstraction
rxn: C[CH]O(122) + CCO[O](34) <=> CC=O(61) + CCOO(72) origin: Disproportionation
rxn: CC[O](92) + CCO[O](34) <=> CC=O(61) + CCOO(72) origin: Disproportionation
rxn: C[CH]O(122) + C[CH]OO(65) <=> CC=O(61) + CCOO(72) origin: Disproportionation
rxn: CC[O](92) + C[CH]OO(65) <=> CC=O(61) + CCOO(72) origin: Disproportionation
rxn: C[CH]O(122) + [CH2]COO(62) <=> CC=O(61) + CCOO(72) origin: Disproportionation
rxn: CC[O](92) + [CH2]COO(62) <=> CC=O(61) + CCOO(72) origin: Disproportionation
rxn: C[CH]C(32) + CCCC(C)O(107) <=> CCC(38) + CCCC(C)[O](64) origin: H_Abstraction
rxn: CCC(38) + CCCC(C)[O](64) <=> [CH2]CC(5) + CCCC(C)O(107) origin: H_Abstraction
rxn: [CH2](3) + CC[CH]COO(157) <=> CC[CH]C(C)OO(46) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + C[CH]C(C)OO(158) <=> CC[CH]C(C)OO(46) origin: 1,2_Insertion_carbene
rxn: CC[CH]C(C)OO(46) <=> [OH](21) + CCC(C)C=O(159) origin: 1,2_shiftC
rxn: [CH2]C(C)C(C)OO(137) <=> CC[CH]C(C)OO(46) origin: 1,2_shiftC
rxn: [H](8) + CCC=C(C)OO(161) <=> CC[CH]C(C)OO(46) origin: R_Addition_MultipleBond
rxn: [H](8) + CC=CC(C)OO(139) <=> CC[CH]C(C)OO(46) origin: R_Addition_MultipleBond
rxn: [CH3](10) + CCC=COO(162) <=> CC[CH]C(C)OO(46) origin: R_Addition_MultipleBond
rxn: [CH3](10) + C=CC(C)OO(163) <=> CC[CH]C(C)OO(46) origin: R_Addition_MultipleBond
rxn: CC[CH]C(C)OO(46) <=> CCC[C](C)OO(67) origin: intra_H_migration
rxn: [CH2]C(CCC)OO(47) <=> CC[CH]C(C)OO(46) origin: intra_H_migration
rxn: [CH2]CCC(C)OO(49) <=> CC[CH]C(C)OO(46) origin: intra_H_migration
rxn: CC[CH]C(C)OO(46) <=> CCC(O)C(C)[O](164) origin: intra_OH_migration
rxn: [CH2](3) + C[CH]C(C)OO(158) <=> C[CH]C(CC)OO(30) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + C[CH]C(C)OO(158) <=> C[CH]C(CC)OO(30) origin: 1,2_Insertion_carbene
rxn: C[CH]C(CC)OO(30) <=> [OH](21) + CCC(C)C=O(159) origin: 1,2_shiftC
rxn: [H](8) + CC=C(CC)OO(165) <=> C[CH]C(CC)OO(30) origin: R_Addition_MultipleBond
rxn: [H](8) + C=CC(CC)OO(166) <=> C[CH]C(CC)OO(30) origin: R_Addition_MultipleBond
rxn: C[CH2](6) + CC=COO(167) <=> C[CH]C(CC)OO(30) origin: R_Addition_MultipleBond
rxn: C[CH]C(CC)OO(30) <=> CC[C](CC)OO(52) origin: intra_H_migration
rxn: [CH2]CC(CC)OO(31) <=> C[CH]C(CC)OO(30) origin: intra_H_migration
rxn: [CH2]CC(CC)OO(31) <=> C[CH]C(CC)OO(30) origin: intra_H_migration
rxn: C[CH]C(CC)OO(30) <=> CCC([O])C(C)O(168) origin: intra_OH_migration
rxn: oxygen(1) + CC[CH]C(C)OO(46) <=> [O]O(13) + CCC=C(C)OO(161) origin: Disproportionation
rxn: oxygen(1) + CC[CH]C(C)OO(46) <=> [O]O(13) + CC=CC(C)OO(139) origin: Disproportionation
rxn: oxygen(1) + CC[CH]C(C)OO(46) <=> CCC(O[O])C(C)OO(169) origin: R_Recombination
rxn: oxygen(1) + C[CH]C(CC)OO(30) <=> [O]O(13) + CC=C(CC)OO(165) origin: Disproportionation
rxn: oxygen(1) + C[CH]C(CC)OO(30) <=> [O]O(13) + C=CC(CC)OO(166) origin: Disproportionation
rxn: oxygen(1) + C[CH]C(CC)OO(30) <=> CCC(OO)C(C)O[O](170) origin: R_Recombination
rxn: C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(161) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]C(CC)OO(30) <=> CC=C(CC)OO(165) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]C(CC)OO(30) <=> C=CC(CC)OO(166) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(161) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]C(CC)OO(30) <=> CC=C(CC)OO(165) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]C(CC)OO(30) <=> C=CC(CC)OO(166) + pentane(2) origin: Disproportionation
rxn: CCC(CC)O[O](19) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(161) + CCC(CC)OO(23) origin: Disproportionation
rxn: CCC(CC)O[O](19) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + CCC(CC)OO(23) origin: Disproportionation
rxn: CCC(CC)O[O](19) + C[CH]C(CC)OO(30) <=> CC=C(CC)OO(165) + CCC(CC)OO(23) origin: Disproportionation
rxn: CCC(CC)O[O](19) + C[CH]C(CC)OO(30) <=> C=CC(CC)OO(166) + CCC(CC)OO(23) origin: Disproportionation
rxn: CCCC(C)O[O](33) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(161) + CCCC(C)OO(58) origin: Disproportionation
rxn: CCCC(C)O[O](33) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + CCCC(C)OO(58) origin: Disproportionation
rxn: CCCC(C)O[O](33) + C[CH]C(CC)OO(30) <=> CC=C(CC)OO(165) + CCCC(C)OO(58) origin: Disproportionation
rxn: CCCC(C)O[O](33) + C[CH]C(CC)OO(30) <=> C=CC(CC)OO(166) + CCCC(C)OO(58) origin: Disproportionation
rxn: CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> CC[C](CC)OO(52) + CCCC(C)OO(58) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(31) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + CCC(CC)OO(23) origin: H_Abstraction
rxn: C[CH]C(CC)OO(30) + CCC(CC)OO(23) <=> CC[C](CC)OO(52) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(31) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]CC(C)OO(48) <=> CC=CC(C)OO(139) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + C[CH]CC(C)OO(48) <=> C=CCC(C)OO(140) + pentane(2) origin: Disproportionation
rxn: CC[CH]C(C)OO(46) + CCCC(C)OO(58) <=> CCC[C](C)OO(67) + CCCC(C)OO(58) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(47) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + CCCC(C)OO(58) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(49) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + CCCC(C)OO(58) origin: H_Abstraction
rxn: C[CH]C(CC)OO(30) + CCCC(C)OO(58) <=> CCC[C](C)OO(67) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(47) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + CCCC(C)OO(58) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(49) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + CCCC(C)OO(58) origin: H_Abstraction
rxn: C=CCCC(25) + CC[CH]C(C)OO(46) <=> C=CC[CH]C(76) + CCCC(C)OO(58) origin: H_Abstraction
rxn: C=CCCC(25) + CC[CH]C(C)OO(46) <=> [CH2]C=CCC(78) + CCCC(C)OO(58) origin: H_Abstraction
rxn: [CH2]CCC=C(79) + CCCC(C)OO(58) <=> C=CCCC(25) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: C=[C]CCC(80) + CCCC(C)OO(58) <=> C=CCCC(25) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: [CH]=CCCC(81) + CCCC(C)OO(58) <=> C=CCCC(25) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: C=CCCC(25) + C[CH]C(CC)OO(30) <=> C=CC[CH]C(76) + CCC(CC)OO(23) origin: H_Abstraction
rxn: C=CCCC(25) + C[CH]C(CC)OO(30) <=> [CH2]C=CCC(78) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CCC=C(79) + CCC(CC)OO(23) <=> C=CCCC(25) + C[CH]C(CC)OO(30) origin: H_Abstraction
rxn: C=[C]CCC(80) + CCC(CC)OO(23) <=> C=CCCC(25) + C[CH]C(CC)OO(30) origin: H_Abstraction
rxn: [CH]=CCCC(81) + CCC(CC)OO(23) <=> C=CCCC(25) + C[CH]C(CC)OO(30) origin: H_Abstraction
rxn: CCCCCO[O](71) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(161) + CCCCCOO(90) origin: Disproportionation
rxn: CCCCCO[O](71) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + CCCCCOO(90) origin: Disproportionation
rxn: CCCCCO[O](71) + C[CH]C(CC)OO(30) <=> CC=C(CC)OO(165) + CCCCCOO(90) origin: Disproportionation
rxn: CCCCCO[O](71) + C[CH]C(CC)OO(30) <=> C=CC(CC)OO(166) + CCCCCOO(90) origin: Disproportionation
rxn: CC[CH]C(C)OO(46) + CCCCCOO(90) <=> CC[CH]CCOO(86) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CCC[CH]COO(85) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + CCCCCOO(90) origin: H_Abstraction
rxn: CC[CH]C(C)OO(46) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CC[CH]C(C)OO(46) + CCCCCOO(90) <=> CCCC[CH]OO(96) + CCCC(C)OO(58) origin: H_Abstraction
rxn: [CH2]CCCCOO(88) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + CCCCCOO(90) origin: H_Abstraction
rxn: C[CH]C(CC)OO(30) + CCCCCOO(90) <=> CC[CH]CCOO(86) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCC[CH]COO(85) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + CCCCCOO(90) origin: H_Abstraction
rxn: C[CH]C(CC)OO(30) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCC(CC)OO(23) origin: H_Abstraction
rxn: C[CH]C(CC)OO(30) + CCCCCOO(90) <=> CCCC[CH]OO(96) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CCCCOO(88) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + CCCCCOO(90) origin: H_Abstraction
rxn: C[CH]COO(54) + CCCC(C)OO(58) <=> CCCOO(59) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: CCCOO(59) + CC[CH]C(C)OO(46) <=> CC[CH]OO(51) + CCCC(C)OO(58) origin: H_Abstraction
rxn: [CH2]CCOO(55) + CCCC(C)OO(58) <=> CCCOO(59) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: C[CH]COO(54) + CCC(CC)OO(23) <=> CCCOO(59) + C[CH]C(CC)OO(30) origin: H_Abstraction
rxn: CCCOO(59) + C[CH]C(CC)OO(30) <=> CC[CH]OO(51) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CCOO(55) + CCC(CC)OO(23) <=> CCCOO(59) + C[CH]C(CC)OO(30) origin: H_Abstraction
rxn: CC=O(61) + CC[CH]C(C)OO(46) <=> C=C[O](120) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CC=O(61) + CC[CH]C(C)OO(46) <=> C[C]=O(121) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CC=O(61) + C[CH]C(CC)OO(30) <=> C=C[O](120) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CC=O(61) + C[CH]C(CC)OO(30) <=> C[C]=O(121) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCC(38) + CC[CH]C(C)OO(46) <=> C[CH]C(32) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CCC(38) + C[CH]C(CC)OO(30) <=> C[CH]C(32) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2](3) + CC=CC(174) <=> CC=CCC(16) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + C=CCC(17) <=> CC=CCC(16) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC=CC(174) <=> CC=CCC(16) origin: 1,2_Insertion_carbene
rxn: C=CC(C)C(175) <=> CC=CCC(16) origin: 1,3_sigmatropic_rearrangement
rxn: [CH3](10) + [CH2]C=CC(176) <=> CC=CCC(16) origin: R_Recombination
rxn: C[CH2](6) + [CH]=CC(177) <=> CC=CCC(16) origin: R_Recombination
rxn: [H](8) + C[CH]C=CC(178) <=> CC=CCC(16) origin: R_Recombination
rxn: [H](8) + [CH2]CC=CC(179) <=> CC=CCC(16) origin: R_Recombination
rxn: [CH3](10) + [CH]=CCC(180) <=> CC=CCC(16) origin: R_Recombination
rxn: [H](8) + [CH2]C=CCC(78) <=> CC=CCC(16) origin: R_Recombination
rxn: [H](8) + CC=[C]CC(181) <=> CC=CCC(16) origin: R_Recombination
rxn: [H](8) + C[C]=CCC(182) <=> CC=CCC(16) origin: R_Recombination
rxn: CC[C]CC(183) <=> CC=CCC(16) origin: Singlet_Carbene_Intra_Disproportionation
rxn: C[C]CCC(82) <=> CC=CCC(16) origin: Singlet_Carbene_Intra_Disproportionation
rxn: [CH]C(184) + CCC=O(127) <=> CCC1OC1C(160) origin: 1+2_Cycloaddition
rxn: O-2(185) + CC=CCC(16) <=> CCC1OC1C(160) origin: 1+2_Cycloaddition
rxn: [CH2](3) + CCC1CO1(186) <=> CCC1OC1C(160) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC1OC1C(187) <=> CCC1OC1C(160) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC1OC1C(187) <=> CCC1OC1C(160) origin: 1,2_Insertion_carbene
rxn: C[CH2](6) + CC1[CH]O1(188) <=> CCC1OC1C(160) origin: R_Recombination
rxn: [H](8) + CC[C]1OC1C(189) <=> CCC1OC1C(160) origin: R_Recombination
rxn: [CH3](10) + CCC1[CH]O1(190) <=> CCC1OC1C(160) origin: R_Recombination
rxn: [H](8) + CCC1O[C]1C(191) <=> CCC1OC1C(160) origin: R_Recombination
rxn: [CH3](10) + [CH2]C1OC1C(192) <=> CCC1OC1C(160) origin: R_Recombination
rxn: [H](8) + C[CH]C1OC1C(193) <=> CCC1OC1C(160) origin: R_Recombination
rxn: [H](8) + [CH2]C1OC1CC(194) <=> CCC1OC1C(160) origin: R_Recombination
rxn: [H](8) + [CH2]CC1OC1C(195) <=> CCC1OC1C(160) origin: R_Recombination
rxn: [O]O(13) + C[CH]C=CC(178) <=> oxygen(1) + CC=CCC(16) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CC=CC(179) <=> oxygen(1) + CC=CCC(16) origin: H_Abstraction
rxn: [O]O(13) + [CH2]C=CCC(78) <=> oxygen(1) + CC=CCC(16) origin: H_Abstraction
rxn: [O]O(13) + CC=[C]CC(181) <=> oxygen(1) + CC=CCC(16) origin: H_Abstraction
rxn: [O]O(13) + C[C]=CCC(182) <=> oxygen(1) + CC=CCC(16) origin: H_Abstraction
rxn: [O]O(13) + CC[C]1OC1C(189) <=> oxygen(1) + CCC1OC1C(160) origin: H_Abstraction
rxn: [O]O(13) + CCC1O[C]1C(191) <=> oxygen(1) + CCC1OC1C(160) origin: H_Abstraction
rxn: [O]O(13) + C[CH]C1OC1C(193) <=> oxygen(1) + CCC1OC1C(160) origin: H_Abstraction
rxn: [O]O(13) + [CH2]C1OC1CC(194) <=> oxygen(1) + CCC1OC1C(160) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CC1OC1C(195) <=> oxygen(1) + CCC1OC1C(160) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]CCC(11) <=> C[CH]C=CC(178) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC=CC(179) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]CCC(11) <=> [CH2]C=CCC(78) + pentane(2) origin: H_Abstraction
rxn: CC=[C]CC(181) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11) origin: H_Abstraction
rxn: C[C]=CCC(182) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC1OC1C(160) + C[CH]CCC(11) <=> CC[C]1OC1C(189) + pentane(2) origin: H_Abstraction
rxn: CCC1OC1C(160) + C[CH]CCC(11) <=> CCC1O[C]1C(191) + pentane(2) origin: H_Abstraction
rxn: C[CH]C1OC1C(193) + pentane(2) <=> CCC1OC1C(160) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH2]C1OC1CC(194) + pentane(2) <=> CCC1OC1C(160) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH2]CC1OC1C(195) + pentane(2) <=> CCC1OC1C(160) + C[CH]CCC(11) origin: H_Abstraction
rxn: [O]O(13) + C[CH]CC(C)OO(48) <=> OO(20) + CC=CC(C)OO(139) origin: Disproportionation
rxn: [O]O(13) + C[CH]CC(C)OO(48) <=> OO(20) + C=CCC(C)OO(140) origin: Disproportionation
rxn: OO(20) + C[CH]C=CC(178) <=> [O]O(13) + CC=CCC(16) origin: H_Abstraction
rxn: OO(20) + [CH2]CC=CC(179) <=> [O]O(13) + CC=CCC(16) origin: H_Abstraction
rxn: OO(20) + [CH2]C=CCC(78) <=> [O]O(13) + CC=CCC(16) origin: H_Abstraction
rxn: OO(20) + CC=[C]CC(181) <=> [O]O(13) + CC=CCC(16) origin: H_Abstraction
rxn: OO(20) + C[C]=CCC(182) <=> [O]O(13) + CC=CCC(16) origin: H_Abstraction
rxn: C[CH]C(CC)OOO(200) <=> [O]O(13) + CCC1OC1C(160) origin: Cyclic_Ether_Formation
rxn: CC[CH]C(C)OOO(201) <=> [O]O(13) + CCC1OC1C(160) origin: Cyclic_Ether_Formation
rxn: OO(20) + CC[C]1OC1C(189) <=> [O]O(13) + CCC1OC1C(160) origin: H_Abstraction
rxn: OO(20) + CCC1O[C]1C(191) <=> [O]O(13) + CCC1OC1C(160) origin: H_Abstraction
rxn: OO(20) + C[CH]C1OC1C(193) <=> [O]O(13) + CCC1OC1C(160) origin: H_Abstraction
rxn: OO(20) + [CH2]C1OC1CC(194) <=> [O]O(13) + CCC1OC1C(160) origin: H_Abstraction
rxn: OO(20) + [CH2]CC1OC1C(195) <=> [O]O(13) + CCC1OC1C(160) origin: H_Abstraction
rxn: CC=CCC(16) + CC[CH]CC(7) <=> C[CH]C=CC(178) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC=CC(179) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC=CCC(16) + CC[CH]CC(7) <=> [CH2]C=CCC(78) + pentane(2) origin: H_Abstraction
rxn: CC=[C]CC(181) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7) origin: H_Abstraction
rxn: C[C]=CCC(182) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7) origin: H_Abstraction
rxn: CCC1OC1C(160) + CC[CH]CC(7) <=> CC[C]1OC1C(189) + pentane(2) origin: H_Abstraction
rxn: CCC1OC1C(160) + CC[CH]CC(7) <=> CCC1O[C]1C(191) + pentane(2) origin: H_Abstraction
rxn: C[CH]C1OC1C(193) + pentane(2) <=> CCC1OC1C(160) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]C1OC1CC(194) + pentane(2) <=> CCC1OC1C(160) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]CC1OC1C(195) + pentane(2) <=> CCC1OC1C(160) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC=CCC(16) + CCC(CC)O[O](19) <=> C[CH]C=CC(178) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CC=CC(179) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: [CH2]C=CCC(78) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: CC=[C]CC(181) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: C[C]=CCC(182) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: CC[C]1OC1C(189) + CCC(CC)OO(23) <=> CCC1OC1C(160) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: CCC1O[C]1C(191) + CCC(CC)OO(23) <=> CCC1OC1C(160) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: C[CH]C1OC1C(193) + CCC(CC)OO(23) <=> CCC1OC1C(160) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: [CH2]C1OC1CC(194) + CCC(CC)OO(23) <=> CCC1OC1C(160) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: [CH2]CC1OC1C(195) + CCC(CC)OO(23) <=> CCC1OC1C(160) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: [CH2]CC(5) + CC=CCC(16) <=> CCC(38) + C[CH]C=CC(178) origin: H_Abstraction
rxn: CCC(38) + [CH2]CC=CC(179) <=> [CH2]CC(5) + CC=CCC(16) origin: H_Abstraction
rxn: [CH2]CC(5) + CC=CCC(16) <=> CCC(38) + [CH2]C=CCC(78) origin: H_Abstraction
rxn: CCC(38) + CC=[C]CC(181) <=> [CH2]CC(5) + CC=CCC(16) origin: H_Abstraction
rxn: CCC(38) + C[C]=CCC(182) <=> [CH2]CC(5) + CC=CCC(16) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC1OC1C(160) <=> CCC(38) + CC[C]1OC1C(189) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC1OC1C(160) <=> CCC(38) + CCC1O[C]1C(191) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC1OC1C(160) <=> CCC(38) + C[CH]C1OC1C(193) origin: H_Abstraction
rxn: CCC(38) + [CH2]C1OC1CC(194) <=> [CH2]CC(5) + CCC1OC1C(160) origin: H_Abstraction
rxn: CCC(38) + [CH2]CC1OC1C(195) <=> [CH2]CC(5) + CCC1OC1C(160) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)O[O](33) <=> C[CH]C=CC(178) + CCCC(C)OO(58) origin: H_Abstraction
rxn: [CH2]CC=CC(179) + CCCC(C)OO(58) <=> CC=CCC(16) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: [CH2]C=CCC(78) + CCCC(C)OO(58) <=> CC=CCC(16) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: CC=[C]CC(181) + CCCC(C)OO(58) <=> CC=CCC(16) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: C[C]=CCC(182) + CCCC(C)OO(58) <=> CC=CCC(16) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: CC[C]1OC1C(189) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: CCC1O[C]1C(191) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: C[CH]C1OC1C(193) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: [CH2]C1OC1CC(194) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: [CH2]CC1OC1C(195) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC[C](CC)OO(52) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[C](CC)OO(52) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CC(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CC(CC)OO(31) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: CCCO[O](36) + CC=CCC(16) <=> CCCOO(59) + C[CH]C=CC(178) origin: H_Abstraction
rxn: CCCOO(59) + [CH2]CC=CC(179) <=> CCCO[O](36) + CC=CCC(16) origin: H_Abstraction
rxn: CCCOO(59) + [CH2]C=CCC(78) <=> CCCO[O](36) + CC=CCC(16) origin: H_Abstraction
rxn: CCCOO(59) + CC=[C]CC(181) <=> CCCO[O](36) + CC=CCC(16) origin: H_Abstraction
rxn: CCCOO(59) + C[C]=CCC(182) <=> CCCO[O](36) + CC=CCC(16) origin: H_Abstraction
rxn: CCCOO(59) + CC[C]1OC1C(189) <=> CCCO[O](36) + CCC1OC1C(160) origin: H_Abstraction
rxn: CCCOO(59) + CCC1O[C]1C(191) <=> CCCO[O](36) + CCC1OC1C(160) origin: H_Abstraction
rxn: CCCOO(59) + C[CH]C1OC1C(193) <=> CCCO[O](36) + CCC1OC1C(160) origin: H_Abstraction
rxn: CCCOO(59) + [CH2]C1OC1CC(194) <=> CCCO[O](36) + CCC1OC1C(160) origin: H_Abstraction
rxn: CCCOO(59) + [CH2]CC1OC1C(195) <=> CCCO[O](36) + CCC1OC1C(160) origin: H_Abstraction
rxn: CC=CCC(16) + [CH2]CCCC(12) <=> C[CH]C=CC(178) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC=CC(179) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CC=CCC(16) + [CH2]CCCC(12) <=> [CH2]C=CCC(78) + pentane(2) origin: H_Abstraction
rxn: CC=[C]CC(181) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C[C]=CCC(182) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CCC1OC1C(160) + [CH2]CCCC(12) <=> CC[C]1OC1C(189) + pentane(2) origin: H_Abstraction
rxn: CCC1OC1C(160) + [CH2]CCCC(12) <=> CCC1O[C]1C(191) + pentane(2) origin: H_Abstraction
rxn: CCC1OC1C(160) + [CH2]CCCC(12) <=> C[CH]C1OC1C(193) + pentane(2) origin: H_Abstraction
rxn: [CH2]C1OC1CC(194) + pentane(2) <=> CCC1OC1C(160) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH2]CC1OC1C(195) + pentane(2) <=> CCC1OC1C(160) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCC[C](C)OO(67) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC[C](C)OO(67) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]C(CCC)OO(47) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]C(CCC)OO(47) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCC(C)OO(49) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCC(C)OO(49) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation
rxn: C=CC[CH]C(76) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: C=CC[CH]C(76) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(78) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(78) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCC=C(79) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCC=C(79) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: C=[C]CCC(80) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: C=[C]CCC(80) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH]=CCCC(81) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH]=CCCC(81) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]C=CC(178) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC=CC(179) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(78) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: CC=[C]CC(181) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: C[C]=CCC(182) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]C=CC(178) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC=CC(179) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(78) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: CC=[C]CC(181) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: C[C]=CCC(182) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: CC[C]1OC1C(189) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(160) origin: Disproportionation
rxn: CCC1O[C]1C(191) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(160) origin: Disproportionation
rxn: C[CH]C1OC1C(193) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(160) origin: Disproportionation
rxn: [CH2]C1OC1CC(194) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(160) origin: Disproportionation
rxn: [CH2]CC1OC1C(195) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(160) origin: Disproportionation
rxn: CC[C]1OC1C(189) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(160) origin: Disproportionation
rxn: CCC1O[C]1C(191) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(160) origin: Disproportionation
rxn: C[CH]C1OC1C(193) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(160) origin: Disproportionation
rxn: [CH2]C1OC1CC(194) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(160) origin: Disproportionation
rxn: [CH2]CC1OC1C(195) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(160) origin: Disproportionation
rxn: CC=CCC(16) + CCCCCO[O](71) <=> C[CH]C=CC(178) + CCCCCOO(90) origin: H_Abstraction
rxn: [CH2]CC=CC(179) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](71) origin: H_Abstraction
rxn: [CH2]C=CCC(78) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](71) origin: H_Abstraction
rxn: CC=[C]CC(181) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](71) origin: H_Abstraction
rxn: C[C]=CCC(182) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](71) origin: H_Abstraction
rxn: CC[C]1OC1C(189) + CCCCCOO(90) <=> CCC1OC1C(160) + CCCCCO[O](71) origin: H_Abstraction
rxn: CCC1O[C]1C(191) + CCCCCOO(90) <=> CCC1OC1C(160) + CCCCCO[O](71) origin: H_Abstraction
rxn: C[CH]C1OC1C(193) + CCCCCOO(90) <=> CCC1OC1C(160) + CCCCCO[O](71) origin: H_Abstraction
rxn: [CH2]C1OC1CC(194) + CCCCCOO(90) <=> CCC1OC1C(160) + CCCCCO[O](71) origin: H_Abstraction
rxn: [CH2]CC1OC1C(195) + CCCCCOO(90) <=> CCC1OC1C(160) + CCCCCO[O](71) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + C[CH]C=CC(178) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + [CH2]CC=CC(179) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + [CH2]C=CCC(78) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + CC=[C]CC(181) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + C[C]=CCC(182) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> C[CH]C(O)CC(202) origin: R_Addition_MultipleBond
rxn: [OH](21) + CC=CCC(16) <=> CC[CH]C(C)O(102) origin: R_Addition_MultipleBond
rxn: [OH](21) + CCC1OC1C(160) <=> O(40) + CC[C]1OC1C(189) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(160) <=> O(40) + CCC1O[C]1C(191) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(160) <=> O(40) + C[CH]C1OC1C(193) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(160) <=> O(40) + [CH2]C1OC1CC(194) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(160) <=> O(40) + [CH2]CC1OC1C(195) origin: H_Abstraction
rxn: OO(20) + CCOO(72) <=> [O]O(13) + O(40) + CC[O](92) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]OO(65) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]OO(65) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]COO(62) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]COO(62) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]CCOO(86) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[CH]CCOO(86) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC[CH]COO(85) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC[CH]COO(85) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCCOO(87) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CCCOO(87) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC[CH]OO(96) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC[CH]OO(96) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCCOO(88) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCCOO(88) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: C[CH]COO(54) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]COO(54) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]OO(51) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]OO(51) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCOO(55) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCOO(55) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation
rxn: CC=CCC(16) + CCCC(C)[O](64) <=> C[CH]C=CC(178) + CCCC(C)O(107) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)[O](64) <=> [CH2]CC=CC(179) + CCCC(C)O(107) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)[O](64) <=> [CH2]C=CCC(78) + CCCC(C)O(107) origin: H_Abstraction
rxn: CC=[C]CC(181) + CCCC(C)O(107) <=> CC=CCC(16) + CCCC(C)[O](64) origin: H_Abstraction
rxn: C[C]=CCC(182) + CCCC(C)O(107) <=> CC=CCC(16) + CCCC(C)[O](64) origin: H_Abstraction
rxn: CCC1OC1C(160) + CCCC(C)[O](64) <=> CC[C]1OC1C(189) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCC1OC1C(160) + CCCC(C)[O](64) <=> CCC1O[C]1C(191) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCC1OC1C(160) + CCCC(C)[O](64) <=> C[CH]C1OC1C(193) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCC1OC1C(160) + CCCC(C)[O](64) <=> [CH2]C1OC1CC(194) + CCCC(C)O(107) origin: H_Abstraction
rxn: CCC1OC1C(160) + CCCC(C)[O](64) <=> [CH2]CC1OC1C(195) + CCCC(C)O(107) origin: H_Abstraction
rxn: O(40) + CC=CCC(16) <=> CCCC(C)O(107) origin: 1,3_Insertion_ROR
rxn: O(40) + CC=CCC(16) <=> CCC(O)CC(42) origin: 1,3_Insertion_ROR
rxn: C=C[O](120) + C[CH]CCC(11) <=> CC=O(61) + CC=CCC(16) origin: Disproportionation
rxn: C=C[O](120) + CC[CH]CC(7) <=> CC=O(61) + CC=CCC(16) origin: Disproportionation
rxn: C[C]=O(121) + C[CH]CCC(11) <=> CC=O(61) + CC=CCC(16) origin: Disproportionation
rxn: C[C]=O(121) + CC[CH]CC(7) <=> CC=O(61) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]O(122) + C[CH]C=CC(178) <=> CC=O(61) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]O(122) + [CH2]CC=CC(179) <=> CC=O(61) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]O(122) + [CH2]C=CCC(78) <=> CC=O(61) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]O(122) + CC=[C]CC(181) <=> CC=O(61) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]O(122) + C[C]=CCC(182) <=> CC=O(61) + CC=CCC(16) origin: Disproportionation
rxn: CC[O](92) + C[CH]C=CC(178) <=> CC=O(61) + CC=CCC(16) origin: Disproportionation
rxn: CC[O](92) + [CH2]CC=CC(179) <=> CC=O(61) + CC=CCC(16) origin: Disproportionation
rxn: CC[O](92) + [CH2]C=CCC(78) <=> CC=O(61) + CC=CCC(16) origin: Disproportionation
rxn: CC[O](92) + CC=[C]CC(181) <=> CC=O(61) + CC=CCC(16) origin: Disproportionation
rxn: CC[O](92) + C[C]=CCC(182) <=> CC=O(61) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]O(122) + CC[C]1OC1C(189) <=> CC=O(61) + CCC1OC1C(160) origin: Disproportionation
rxn: C[CH]O(122) + CCC1O[C]1C(191) <=> CC=O(61) + CCC1OC1C(160) origin: Disproportionation
rxn: C[CH]O(122) + C[CH]C1OC1C(193) <=> CC=O(61) + CCC1OC1C(160) origin: Disproportionation
rxn: C[CH]O(122) + [CH2]C1OC1CC(194) <=> CC=O(61) + CCC1OC1C(160) origin: Disproportionation
rxn: C[CH]O(122) + [CH2]CC1OC1C(195) <=> CC=O(61) + CCC1OC1C(160) origin: Disproportionation
rxn: CC[O](92) + CC[C]1OC1C(189) <=> CC=O(61) + CCC1OC1C(160) origin: Disproportionation
rxn: CC[O](92) + CCC1O[C]1C(191) <=> CC=O(61) + CCC1OC1C(160) origin: Disproportionation
rxn: CC[O](92) + C[CH]C1OC1C(193) <=> CC=O(61) + CCC1OC1C(160) origin: Disproportionation
rxn: CC[O](92) + [CH2]C1OC1CC(194) <=> CC=O(61) + CCC1OC1C(160) origin: Disproportionation
rxn: CC[O](92) + [CH2]CC1OC1C(195) <=> CC=O(61) + CCC1OC1C(160) origin: Disproportionation
rxn: CC=CCC(16) + C[CH]CC(C)OO(48) <=> C[CH]C=CC(178) + CCCC(C)OO(58) origin: H_Abstraction
rxn: [CH2]CC=CC(179) + CCCC(C)OO(58) <=> CC=CCC(16) + C[CH]CC(C)OO(48) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]CC(C)OO(48) <=> [CH2]C=CCC(78) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CC=[C]CC(181) + CCCC(C)OO(58) <=> CC=CCC(16) + C[CH]CC(C)OO(48) origin: H_Abstraction
rxn: C[C]=CCC(182) + CCCC(C)OO(58) <=> CC=CCC(16) + C[CH]CC(C)OO(48) origin: H_Abstraction
rxn: CCC1OC1C(160) + C[CH]CC(C)OO(48) <=> CC[C]1OC1C(189) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CCC1OC1C(160) + C[CH]CC(C)OO(48) <=> CCC1O[C]1C(191) + CCCC(C)OO(58) origin: H_Abstraction
rxn: C[CH]C1OC1C(193) + CCCC(C)OO(58) <=> CCC1OC1C(160) + C[CH]CC(C)OO(48) origin: H_Abstraction
rxn: [CH2]C1OC1CC(194) + CCCC(C)OO(58) <=> CCC1OC1C(160) + C[CH]CC(C)OO(48) origin: H_Abstraction
rxn: [CH2]CC1OC1C(195) + CCCC(C)OO(58) <=> CCC1OC1C(160) + C[CH]CC(C)OO(48) origin: H_Abstraction
rxn: C[CH]C(32) + C[CH]CCC(11) <=> CCC(38) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]C(32) + CC[CH]CC(7) <=> CCC(38) + CC=CCC(16) origin: Disproportionation
rxn: CC=CCC(16) + CC(CC(C)OO)O[O](148) <=> C[CH]C=CC(178) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]CC=CC(179) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: [CH2]C=CCC(78) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: CC=[C]CC(181) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: C[C]=CCC(182) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: CC[C]1OC1C(189) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(160) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: CCC1O[C]1C(191) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(160) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: C[CH]C1OC1C(193) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(160) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: [CH2]C1OC1CC(194) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(160) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: [CH2]CC1OC1C(195) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(160) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: CC=CCC(16) + CC[CH]C(C)OO(46) <=> C[CH]C=CC(178) + CCCC(C)OO(58) origin: H_Abstraction
rxn: [CH2]CC=CC(179) + CCCC(C)OO(58) <=> CC=CCC(16) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: CC=CCC(16) + CC[CH]C(C)OO(46) <=> [CH2]C=CCC(78) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CC=[C]CC(181) + CCCC(C)OO(58) <=> CC=CCC(16) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: C[C]=CCC(182) + CCCC(C)OO(58) <=> CC=CCC(16) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: CCC1OC1C(160) + CC[CH]C(C)OO(46) <=> CC[C]1OC1C(189) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CCC1OC1C(160) + CC[CH]C(C)OO(46) <=> CCC1O[C]1C(191) + CCCC(C)OO(58) origin: H_Abstraction
rxn: C[CH]C1OC1C(193) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: [CH2]C1OC1CC(194) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: [CH2]CC1OC1C(195) + CCCC(C)OO(58) <=> CCC1OC1C(160) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(198) + CCCC(C)OO(58) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(155) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(156) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]C(CC)OO(30) <=> C[CH]C=CC(178) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CC=CC(179) + CCC(CC)OO(23) <=> CC=CCC(16) + C[CH]C(CC)OO(30) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]C(CC)OO(30) <=> [CH2]C=CCC(78) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CC=[C]CC(181) + CCC(CC)OO(23) <=> CC=CCC(16) + C[CH]C(CC)OO(30) origin: H_Abstraction
rxn: C[C]=CCC(182) + CCC(CC)OO(23) <=> CC=CCC(16) + C[CH]C(CC)OO(30) origin: H_Abstraction
rxn: CCC1OC1C(160) + C[CH]C(CC)OO(30) <=> CC[C]1OC1C(189) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCC1OC1C(160) + C[CH]C(CC)OO(30) <=> CCC1O[C]1C(191) + CCC(CC)OO(23) origin: H_Abstraction
rxn: C[CH]C1OC1C(193) + CCC(CC)OO(23) <=> CCC1OC1C(160) + C[CH]C(CC)OO(30) origin: H_Abstraction
rxn: [CH2]C1OC1CC(194) + CCC(CC)OO(23) <=> CCC1OC1C(160) + C[CH]C(CC)OO(30) origin: H_Abstraction
rxn: [CH2]CC1OC1C(195) + CCC(CC)OO(23) <=> CCC1OC1C(160) + C[CH]C(CC)OO(30) origin: H_Abstraction
rxn: C[CH]C(CC)OO(30) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(198) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(155) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(156) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: C[CH]C=CC(178) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]C=CC(178) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC=CC(179) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC=CC(179) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(78) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(78) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: CC=[C]CC(181) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: CC=[C]CC(181) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: C[C]=CCC(182) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: C[C]=CCC(182) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: CC[C]1OC1C(189) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(160) origin: Disproportionation
rxn: CCC1O[C]1C(191) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(160) origin: Disproportionation
rxn: C[CH]C1OC1C(193) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(160) origin: Disproportionation
rxn: [CH2]C1OC1CC(194) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(160) origin: Disproportionation
rxn: [CH2]CC1OC1C(195) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(160) origin: Disproportionation
rxn: CC[C]1OC1C(189) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(160) origin: Disproportionation
rxn: CCC1O[C]1C(191) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(160) origin: Disproportionation
rxn: C[CH]C1OC1C(193) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(160) origin: Disproportionation
rxn: [CH2]C1OC1CC(194) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(160) origin: Disproportionation
rxn: [CH2]CC1OC1C(195) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(160) origin: Disproportionation
rxn: C[CH]CCC(11) + C[C](CC(C)OO)OO(198) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]CCC(11) + CC([CH]C(C)OO)OO(155) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(156) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[CH]CC(7) + C[C](CC(C)OO)OO(198) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[CH]CC(7) + CC([CH]C(C)OO)OO(155) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]C(CC(C)OO)OO(156) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: [O]OO(24) + CCCCCOO[O](112) <=> oxygen(1) + [O]O(13) + CCCCCO[O](71) origin: Peroxyl_Disproportionation
rxn: OOO(113) + CCCOO(59) <=> [O]O(13) + O(40) + CCCO[O](36) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(20) + CCCOOO(135) <=> [O]O(13) + O(40) + CCCO[O](36) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(113) + CC(CC(C)OO)OO(171) <=> [O]O(13) + O(40) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
The tested model has 1042 reactions that the original model does not have. ❌
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) + 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: oxygen(1) + [CH2]CCC(C)O(132) <=> [O]O(13) + C=CCC(C)O(147) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(147) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + [CH2]CCC(C)O(132) <=> OO(23) + C=CCC(C)O(147) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(147) + pentane(2) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCCC(C)O[O](20) <=> C=CCC(C)O(147) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCC(CC)O[O](22) <=> C=CCC(C)O(147) + CCC(CC)OO(27) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]CCC(C)O(132) <=> C=CCC(C)O(147) + pentane(2) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CCCCCO[O](61) <=> C=CCC(C)O(147) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + C[CH]CC(C)OO(34) <=> C=CCC(C)O(147) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(132) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(147) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCC(C)O(132) <=> CCC(156) + C=CCC(C)O(147) origin: Disproportionation
rxn: C=CCC(C)O(147) <=> CC=O(126) + C=CC(18) origin: Retroene
rxn: CCCO[O](155) + [CH2]CCC(C)O(132) <=> CCCOO(160) + C=CCC(C)O(147) origin: Disproportionation
rxn: [OH](25) + [CH2]CCC(C)O(132) <=> O(42) + C=CCC(C)O(147) origin: Disproportionation
rxn: oxygen(1) + CCC[O](178) <=> [O]O(13) + CCC=O(179) origin: Disproportionation
rxn: CCC[O](178) + C[CH]CCC(11) <=> CCC=O(179) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + CCC[O](178) <=> OO(23) + CCC=O(179) origin: Disproportionation
rxn: CCC[O](178) + CC[CH]CC(7) <=> CCC=O(179) + pentane(2) origin: Disproportionation
rxn: CCC[O](178) + CCCC(C)O[O](20) <=> CCC=O(179) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](178) + CCC(CC)O[O](22) <=> CCC=O(179) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC[O](178) + CCCCCO[O](61) <=> CCC=O(179) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[O](178) + CC(CC(C)OO)O[O](91) <=> CCC=O(179) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C=O(203) + C[CH2](6) <=> CCC[O](178) origin: R_Addition_MultipleBond
rxn: CCC[O](178) + [CH2]CCCC(12) <=> CCC=O(179) + pentane(2) origin: Disproportionation
rxn: CCC[O](178) + C[CH]CC(C)OO(34) <=> CCC=O(179) + CCCC(C)OO(24) origin: Disproportionation
rxn: [OH](25) + CCC[O](178) <=> O(42) + CCC=O(179) origin: Disproportionation
rxn: [CH2]CC(5) + CCC[O](178) <=> CCC=O(179) + CCC(156) origin: Disproportionation
rxn: CCC[O](178) + CCCO[O](155) <=> CCC=O(179) + CCCOO(160) origin: Disproportionation
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: [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: 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: 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: 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: 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(=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: 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: 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: 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: 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: [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: 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=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: 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: 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(82) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(83) + CCCC(C)O(46) origin: Disproportionation
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](85) 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(Dumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines: Original model has 37 species. Test model has 37 species. ✅ Original model has 233 reactions. Test model has 202 reactions. ❌ The original model has 7 species that the tested model does not have. ❌ spc: CC=CCC(16) spc: C[CH]C(CC)OO(30) spc: CCO[O](34) spc: CC[CH]C(C)OO(46) spc: CCOO(72) spc: C[CH]OCCC(128) spc: CCC1OC1C(160) The tested model has 7 species that the original model does not have. ❌ spc: C=CC(18) spc: CC(=O)CC(C)OO(95) spc: [CH2]CCC(C)O(132) spc: C=CCC(C)O(147) spc: CCC[O](178) spc: CCC=O(179) spc: C=O(203) The original model has 89 reactions that the tested model does not have. ❌ rxn: CCOO <=> oxygen(1) + CCH2 origin: R_Recombination rxn: CCOO(72) + CC[CH]CC(7) <=> CCOO + pentane(2) origin: H_Abstraction rxn: CCOO(72) + C[CH]CCC(11) <=> CCOO + pentane(2) origin: H_Abstraction rxn: CCOO(72) + [CH2]CCCC(12) <=> CCOO + pentane(2) origin: H_Abstraction rxn: CCOO(72) + CCC(CC)OO <=> CCOO + CCC(CC)OO(23) origin: H_Abstraction rxn: CCOO(72) + CCCC(C)OO <=> CCOO + CCCC(C)OO(58) origin: H_Abstraction rxn: [O]O(13) + CCH2 <=> CCOO(72) origin: R_Recombination rxn: [O]O(13) + CCOO <=> oxygen(1) + CCOO(72) origin: H_Abstraction rxn: CCOO(72) + CCCC(C)OO(58) <=> O(40) + CCOO + CCCC(C)O origin: Bimolec_Hydroperoxide_Decomposition rxn: CCOO + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25) origin: Disproportionation rxn: CCOO + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25) origin: Disproportionation rxn: CCOO <=> OH + CC=O(61) origin: intra_H_migration rxn: [O]O(13) + CCOO <=> oxygen(1) + O(40) + CC=O(61) origin: Peroxyl_Termination rxn: CCOO(72) + C[CH]CC(C)OO(48) <=> CCOO + CCCC(C)OO(58) origin: H_Abstraction rxn: CC=O(61) + [CH2]CC(5) <=> C[CH]OCCC(128) origin: R_Addition_MultipleBond rxn: CC[CH]C(C)OO(46) <=> CCCC(C)OO origin: intra_H_migration rxn: [O]O(13) + CC[CH]C(C)OO(46) <=> oxygen(1) + CCCC(C)OO(58) origin: H_Abstraction rxn: CC[CH]C(C)OO(46) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(58) origin: H_Abstraction rxn: OO(20) + CC[CH]C(C)OO(46) <=> [O]O(13) + CCCC(C)OO(58) origin: H_Abstraction rxn: CC[CH]C(C)OO(46) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(58) origin: H_Abstraction rxn: CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> CCC(CC)OO + CCCC(C)OO(58) origin: H_Abstraction rxn: [CH2]CC(5) + CCCC(C)OO(58) <=> CCC(38) + CC[CH]C(C)OO(46) origin: H_Abstraction rxn: CC[CH]C(C)OO(46) + CCCC(C)OO(58) <=> CCCC(C)OO + CCCC(C)OO(58) origin: H_Abstraction rxn: CCCOO(59) + CC[CH]C(C)OO(46) <=> CCCOO + CCCC(C)OO(58) origin: H_Abstraction rxn: CCOO(72) + CC[CH]C(C)OO(46) <=> CCOO + CCCC(C)OO(58) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(46) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCC(12) + CC[CH]C(C)OO(46) <=> C=CCCC(25) + CCCC(C)OO(58) origin: Disproportionation rxn: C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> C=CCCC(25) + CCCC(C)OO(58) origin: Disproportionation rxn: CC[CH]C(C)OO(46) + CCCCCOO(90) <=> CCCCCOO + CCCC(C)OO(58) origin: H_Abstraction rxn: OH + CCCC(C)OO(58) <=> O(40) + CC[CH]C(C)OO(46) origin: H_Abstraction rxn: CC[CH]C(C)OO(46) <=> C[CH]CC(C)OO(48) origin: intra_H_migration rxn: CC[CH]C(C)OO(46) + CCCC(C)OO(58) <=> C[CH]CC(C)OO(48) + CCCC(C)OO(58) origin: H_Abstraction rxn: C[CH]C(CC)OO(30) <=> CCC(CC)OO origin: intra_H_migration rxn: [O]O(13) + C[CH]C(CC)OO(30) <=> oxygen(1) + CCC(CC)OO(23) origin: H_Abstraction rxn: C[CH]C(CC)OO(30) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(23) origin: H_Abstraction rxn: OO(20) + C[CH]C(CC)OO(30) <=> [O]O(13) + CCC(CC)OO(23) origin: H_Abstraction rxn: C[CH]C(CC)OO(30) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(23) origin: H_Abstraction rxn: C[CH]C(CC)OO(30) + CCC(CC)OO(23) <=> CCC(CC)OO + CCC(CC)OO(23) origin: H_Abstraction rxn: C[CH]C(CC)OO(30) + CCCC(C)OO(58) <=> CCCC(C)OO + CCC(CC)OO(23) origin: H_Abstraction rxn: CCCOO(59) + C[CH]C(CC)OO(30) <=> CCCOO + CCC(CC)OO(23) origin: H_Abstraction rxn: CCOO(72) + C[CH]C(CC)OO(30) <=> CCOO + CCC(CC)OO(23) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCC(12) + C[CH]C(CC)OO(30) <=> C=CCCC(25) + CCC(CC)OO(23) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]C(CC)OO(30) <=> C=CCCC(25) + CCC(CC)OO(23) origin: Disproportionation rxn: C[CH]C(CC)OO(30) + CCCCCOO(90) <=> CCCCCOO + CCC(CC)OO(23) origin: H_Abstraction rxn: OH + CCC(CC)OO(23) <=> O(40) + C[CH]C(CC)OO(30) origin: H_Abstraction rxn: [CH2]CC(5) + CCC(CC)OO(23) <=> CCC(38) + C[CH]C(CC)OO(30) origin: H_Abstraction rxn: C[CH]C(CC)OO(30) + CCCC(C)OO(58) <=> C[CH]CC(C)OO(48) + CCC(CC)OO(23) origin: H_Abstraction rxn: CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(30) + CCCC(C)OO(58) origin: H_Abstraction rxn: oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16) origin: Disproportionation rxn: [O]O(13) + CC[CH]CC(7) <=> OO(20) + CC=CCC(16) origin: Disproportionation rxn: CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2) origin: Disproportionation rxn: CCC(CC)OO <=> [O]O(13) + CC=CCC(16) origin: HO2_Elimination_from_PeroxyRadical rxn: oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16) origin: Disproportionation rxn: CCCC(C)OO <=> [O]O(13) + CC=CCC(16) origin: HO2_Elimination_from_PeroxyRadical rxn: C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2) origin: Disproportionation rxn: [O]O(13) + C[CH]CCC(11) <=> OO(20) + CC=CCC(16) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + CCC(CC)OO <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation rxn: C[CH]CCC(11) + CCCC(C)OO <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + CCCCCOO <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation rxn: CC[CH]CC(7) + CCC(CC)OO <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation rxn: CC[CH]CC(7) + CCCC(C)OO <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + CCCCCOO <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(38) + CC=CCC(16) origin: Disproportionation rxn: CCCOO + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation rxn: [CH2]CC(5) + CC[CH]CC(7) <=> CCC(38) + CC=CCC(16) origin: Disproportionation rxn: CCCOO + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CC(C)OO(48) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]CC(C)OO(48) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation rxn: [O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(46) origin: R_Addition_MultipleBond rxn: [O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(30) origin: R_Addition_MultipleBond rxn: C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]C(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation rxn: CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]C(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation rxn: CC[CH]C(C)OO(46) <=> OH + CCC1OC1C(160)` origin: Cyclic_Ether_Formation

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

The following observables did not match:

❌ Observable species CCCCC varied by more than 0.100 on average between old model pentane(2) and new model pentane(2) in condition 1.

⚠️ The following reaction conditions had some discrepancies:
Condition 1:
Reactor Type: IdealGasReactor
Reaction Time: 1000 s
T0: 600 K
P0: 1 bar
Initial Mole Fractions: {'CCCCC': 0.9, '[O][O]': 0.1}

RMS_CSTR_liquid_oxidation Failed Observable Testing ❌

beep boop this comment was written by a bot 🤖

mjohnson541 · 2024-10-23T16:29:07Z

All of the new changes look fine to me...although some of them should be squashed.

Abraham and Mintz parameters fitted using COSMO-RS data and solute parameter database viscosity parameters taken from DEC

Surface Carbonate CO 2F Decomposition is left out because it results in 4 products which RMG currently cannot handle

*Need to revisit this

also includes solute data

the old reactions were for an electronic state where the reaction was not barrierless

here we move to a higher up rule in the tree to estimate this particular reaction

based on Pynta calculations with a simple reaction error cancellation scheme

based on Pynta calculations

This is to make them consistent with Li families

github-actions · 2024-11-06T11:49:03Z

Regression Testing Results

cat: write error: Resource temporarily unavailable
WARNING:root:Initial mole fractions do not sum to one; normalizing.
cat: write error: Resource temporarily unavailable
⚠️ 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): 00:00:01:08
Current: Execution time (DD:HH:MM:SS): 00:00:01:08
Reference: Memory used: 2770.70 MB
Current: Memory used: 2771.31 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	84.16	35.48	45.14	53.78	61.40	73.58	82.20	95.08
83.22	82.78	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)

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): 00:00:02:10
Current: Execution time (DD:HH:MM:SS): 00:00:02:20
Reference: Memory used: 2895.07 MB
Current: Memory used: 2890.36 MB

liquid_oxidation Failed Core Comparison ❌

Original model has 37 species.
Test model has 37 species. ✅
Original model has 216 reactions.
Test model has 241 reactions. ❌
The original model has 8 species that the tested model does not have. ❌
spc: CCH2
spc: [CH2]CCC(9)
spc: C=CCCC(17)
spc: CCOO
spc: CCOO(34)
spc: CCCCC=O(120)
spc: CCCCCO
spc: C[CH]CCCO(150)
The tested model has 8 species that the original model does not have. ❌
spc: C=CC(18)
spc: C[CH]CCCOO(60)
spc: CC(CCCOO)OO
spc: CC(C[CH]COO)OO(118)
spc: CC(CCCOO)OO(121)
spc: [CH2]CCC(C)O(151)
spc: CCC(170)
spc: CCCO
The original model has 76 reactions that the tested model does not have. ❌
rxn: C[CH2](6) + [CH2]CC(5) <=> pentane(2) origin: R_Recombination
rxn: CCO[O](29) <=> oxygen(1) + C[CH2](6) origin: R_Recombination
rxn: oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: CCCC(C)O[O](20) <=> [O]O(13) + C=CCCC(17) origin: HO2_Elimination_from_PeroxyRadical
rxn: oxygen(1) + [CH2]CCCC(12) <=> [O]O(13) + C=CCCC(17) origin: Disproportionation
rxn: CCCCCO[O](103) <=> [O]O(13) + C=CCCC(17) origin: HO2_Elimination_from_PeroxyRadical
rxn: CC[CH]CC(7) + [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) + [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) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCCC(12) + C[CH]CC(C)OO(57) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(57) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCC(CC)O[O](31) <=> C=CCCC(17) + CCC(CC)OO(36) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](31) <=> C=CCCC(17) + CCC(CC)OO(36) origin: Disproportionation
rxn: [O]O(13) + C[CH2](6) <=> CCOO(34) origin: R_Recombination
rxn: CCOO(34) + CC[CH]CC(7) <=> CCO[O](29) + pentane(2) origin: H_Abstraction
rxn: CCOO(34) + C[CH]CCC(11) <=> CCO[O](29) + pentane(2) origin: H_Abstraction
rxn: CCOO(34) + [CH2]CCCC(12) <=> CCO[O](29) + pentane(2) origin: H_Abstraction
rxn: [O]O(13) + CCO[O](29) <=> oxygen(1) + CCOO(34) origin: H_Abstraction
rxn: CCOO(34) + CCCC(C)O[O](20) <=> CCO[O](29) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCOO(34) + C[CH]CC(C)OO(57) <=> CCO[O](29) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCOO(34) + CCC(CC)O[O](31) <=> CCO[O](29) + CCC(CC)OO(36) origin: H_Abstraction
rxn: CCO[O](29) + C[CH]CCC(11) <=> CCOO(34) + CC=CCC(16) origin: Disproportionation
rxn: CCO[O](29) + CC[CH]CC(7) <=> CCOO(34) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCCC(12) + CC(CC(C)OO)O[O](104) <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: C[CH]CCC(11) + CC(CC(C)OO)O[O](104) <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: CCO[O](29) + [CH2]CCCC(12) <=> CCOO(34) + C=CCCC(17) origin: Disproportionation
rxn: CCO[O](29) + C[CH]CCC(11) <=> CCOO(34) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCCCO[O](103) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](103) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation
rxn: C[CH2](6) + [CH2]CCOO(70) <=> CCCCCOO(105) origin: R_Recombination
rxn: [O]O(13) + C[CH]CCC(11) <=> OO(21) + C=CCCC(17) origin: Disproportionation
rxn: [O]O(13) + [CH2]CCCC(12) <=> OO(21) + C=CCCC(17) origin: Disproportionation
rxn: OO(21) + CCO[O](29) <=> [O]O(13) + CCOO(34) origin: H_Abstraction
rxn: CCO[O](29) + CCCOO(35) <=> CCOO(34) + CCCO[O](30) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](103) <=> oxygen(1) + [OH](22) + CCCCC[O](128) origin: Peroxyl_Disproportionation
rxn: [OH](22) + CCCCC[O](128) <=> CCCCCOO(105) origin: R_Recombination
rxn: CCCCCO[O](103) + CCCCCO[O](103) <=> oxygen(1) + CCCCC[O](128) + CCCCC[O](128) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](20) + CCCCCO[O](103) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](128) origin: Peroxyl_Disproportionation
rxn: CCOO(34) + CCCC(C)OO(24) <=> O(62) + CCO[O](29) + CCCC(C)[O](64) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(24) + CCCCCOO(105) <=> O(62) + CCCCC[O](128) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(36) + CCCCCOO(105) <=> O(62) + CCCCC[O](128) + CCC(CC)O[O](31) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(105) + CC(CC(C)OO)OO(126) <=> O(62) + CCCCC[O](128) + CC(CC(C)OO)O[O](104) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCOO(34) + CCCCCOO(105) <=> O(62) + CCO[O](29) + CCCCC[O](128) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(105) + CCCCCOO(105) <=> O(62) + CCCCC[O](128) + CCCCCO[O](103) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(21) + CCOO(34) <=> [OH](22) + O(62) + CCO[O](29) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(21) + CCCCCOO(105) <=> [O]O(13) + O(62) + CCCCC[O](128) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(35) + CCCCCOO(105) <=> O(62) + CCCO[O](30) + CCCCC[O](128) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCO[O](29) <=> [OH](22) + CC=O(72) origin: intra_H_migration
rxn: [O]O(13) + CCO[O](29) <=> oxygen(1) + O(62) + CC=O(72) origin: Peroxyl_Termination
rxn: CCCO[O](30) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CCOO(70) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation
rxn: CCCO[O](30) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CCOO(70) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation
rxn: [OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17) origin: Disproportionation
rxn: [OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17) origin: Disproportionation
rxn: CCCCCO[O](103) <=> [OH](22) + CCCCC=O(120) origin: intra_H_migration
rxn: [O]O(13) + CCCCCO[O](103) <=> oxygen(1) + O(62) + CCCCC=O(120) origin: Peroxyl_Termination
rxn: oxygen(1) + CCCCC[O](128) <=> [O]O(13) + CCCCC=O(120) origin: Disproportionation
rxn: [O]O(13) + CCCCC[O](128) <=> OO(21) + CCCCC=O(120) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2) origin: Disproportionation
rxn: CCCCC[O](128) + CCC(CC)O[O](31) <=> CCCCC=O(120) + CCC(CC)OO(36) origin: Disproportionation
rxn: CCCCC[O](128) + CCCC(C)O[O](20) <=> CCCCC=O(120) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCCC[O](128) + CC(CC(C)OO)O[O](104) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: CCCCC[O](128) + CCCCCO[O](103) <=> CCCCC=O(120) + CCCCCOO(105) origin: Disproportionation
rxn: [OH](22) + CCCCC[O](128) <=> O(62) + CCCCC=O(120) origin: Disproportionation
rxn: CCCO[O](30) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2) origin: Disproportionation
rxn: CCCCC[O](128) + C[CH]CC(C)OO(57) <=> CCCCC=O(120) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCCC[O](128) <=> C[CH]CCCO(150) origin: intra_H_migration
rxn: [CH2]CCOO(70) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120) origin: Disproportionation
The tested model has 101 reactions that the original model does not have. ❌
rxn: CCCCCO[O](35) <=> C[CH]CCCOO(60) origin: intra_H_migration
rxn: [O]O(13) + C[CH]CCCOO(60) <=> oxygen(1) + CCCCCOO(38) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(38) <=> C[CH]CCCOO(60) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(60) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(38) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(38) <=> C[CH]CCCOO(60) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(60) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(38) origin: H_Abstraction
rxn: C[CH]CCC(11) + C[CH]CCCOO(60) <=> CC=CCC(16) + CCCCCOO(38) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CCCOO(60) <=> CC=CCC(16) + CCCCCOO(38) origin: Disproportionation
rxn: C[CH]CCCOO(60) + CCCCCOO(38) <=> CCCCCO[O](35) + CCCCCOO(38) origin: H_Abstraction
rxn: C[CH]CCCOO(60) + CCC(CC)OO(39) <=> CCC(CC)O[O](36) + CCCCCOO(38) origin: H_Abstraction
rxn: C[CH]CCCOO(60) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CCCCCOO(38) origin: H_Abstraction
rxn: oxygen(1) + C[CH]CCCOO(60) <=> CC(CCCOO)O[O](108) origin: R_Recombination
rxn: CC[CH]CC(7) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2) origin: H_Abstraction
rxn: [O]O(13) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CCC(CC)O[O](36) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCC(CC)OO(39) origin: H_Abstraction
rxn: CCCC(C)O[O](20) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]CC(C)OO(33) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCCCO[O](35) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38) origin: H_Abstraction
rxn: C[CH]CCCOO(60) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38) origin: H_Abstraction
rxn: CC(CCCOO)O[O](108) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: OO(21) + C[CH]CCCOO(60) <=> [O]O(13) + CCCCCOO(38) origin: H_Abstraction
rxn: CC(CCCOO)O[O](108) <=> CC(C[CH]COO)OO(118) origin: intra_H_migration
rxn: [O]O(13) + C[CH]CCCOO(60) <=> CC(CCCOO)OO(121) origin: R_Recombination
rxn: [O]O(13) + CC(C[CH]COO)OO(118) <=> oxygen(1) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CC(C[CH]COO)OO(118) + pentane(2) <=> CC[CH]CC(7) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CC(C[CH]COO)OO(118) + pentane(2) <=> C[CH]CCC(11) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(C[CH]COO)OO(118) + pentane(2) origin: H_Abstraction
rxn: OO(21) + CC(CCCOO)O[O](108) <=> [O]O(13) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: OO(21) + CC(C[CH]COO)OO(118) <=> [O]O(13) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: C[CH]CCC(11) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CC[CH]CC(7) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CC[CH]CC(7) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CC(C[CH]COO)OO(118) + CCCCCOO(38) <=> CCCCCO[O](35) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CC(C[CH]COO)OO(118) + CCC(CC)OO(39) <=> CCC(CC)O[O](36) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: C[CH]CCCOO(60) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(33) + CCCCCOO(38) origin: H_Abstraction
rxn: CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(33) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CC(C[CH]COO)OO(118) + CCCCCOO(38) <=> C[CH]CCCOO(60) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CC(C[CH]COO)OO(118) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CC(C[CH]COO)OO(118) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: [OH](22) + CCCCCOO(38) <=> O(41) + C[CH]CCCOO(60) origin: H_Abstraction
rxn: CCCC(C)OO(24) + CC(CCCOO)OO(121) <=> O(41) + CCCC(C)[O](40) + CC(CCCOO)O[O](108) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](22) + CC(CCCOO)OO(121) <=> O(41) + CC(CCCOO)O[O](108) origin: H_Abstraction
rxn: [OH](22) + CC(CCCOO)OO(121) <=> O(41) + CC(C[CH]COO)OO(118) origin: H_Abstraction
rxn: OO(21) + CC(CCCOO)OO(121) <=> [OH](22) + O(41) + CC(CCCOO)O[O](108) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)[O](40) <=> [CH2]CCC(C)O(151) origin: intra_H_migration
rxn: [CH2]CC(5) + pentane(2) <=> CCC(170) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]CC(5) + pentane(2) <=> CCC(170) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC(170) + [CH2]CCCC(12) <=> [CH2]CC(5) + pentane(2) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(170) origin: H_Abstraction
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(170) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]CC(7) <=> CCC(170) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC(5) + CCC(CC)OO(39) <=> CCC(170) + CCC(CC)O[O](36) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCC(C)OO(24) <=> CCC(170) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCC(C)OO(24) <=> CCC(170) + C[CH]CC(C)OO(33) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(38) <=> CCC(170) + CCCCCO[O](35) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCCOO(38) <=> CCC(170) + C[CH]CCCOO(60) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CC(C)OO)OO(109) <=> CCC(170) + CC(CC(C)OO)O[O](90) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CCCOO)OO(121) <=> CCC(170) + CC(CCCOO)O[O](108) origin: H_Abstraction
rxn: [CH2]CC(5) + CC(CCCOO)OO(121) <=> CCC(170) + CC(C[CH]COO)OO(118) origin: H_Abstraction
rxn: OO(21) + [CH2]CC(5) <=> [O]O(13) + CCC(170) origin: H_Abstraction
rxn: [OH](22) + CCC(170) <=> O(41) + [CH2]CC(5) origin: H_Abstraction
rxn: oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(18) origin: Disproportionation
rxn: [O]O(13) + [CH2]CC(5) <=> OO(21) + C=CC(18) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2) 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) + CCCCCO[O](35) <=> C=CC(18) + CCCCCOO(38) origin: Disproportionation
rxn: [CH2]CC(5) + CCC(CC)O[O](36) <=> C=CC(18) + CCC(CC)OO(39) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CC(C)OO(33) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CCCOO(60) <=> C=CC(18) + CCCCCOO(38) origin: Disproportionation
rxn: [CH2]CC(5) + CC(CC(C)OO)O[O](90) <=> C=CC(18) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: [CH2]CC(5) + CC(CCCOO)O[O](108) <=> C=CC(18) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CC(5) <=> C=CC(18) + CCC(170) origin: Disproportionation
rxn: CCCO[O](167) <=> [O]O(13) + C=CC(18) origin: HO2_Elimination_from_PeroxyRadical
rxn: [CH2]CC(5) + CC(C[CH]COO)OO(118) <=> C=CC(18) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: [OH](22) + [CH2]CC(5) <=> O(41) + C=CC(18) origin: Disproportionation
rxn: CCCOO(174) + C[CH]CCCOO(60) <=> CCCO[O](167) + CCCCCOO(38) origin: H_Abstraction
rxn: CCCOO(174) + CC(CCCOO)O[O](108) <=> CCCO[O](167) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CCCOO(174) + CC(C[CH]COO)OO(118) <=> CCCO[O](167) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCO[O](167) <=> C=CC(18) + CCCOO(174) origin: Disproportionation
rxn: [CH2]CC(5) + CCCOO(174) <=> CCCO[O](167) + CCC(170) origin: H_Abstraction
rxn: [O]O(13) + CCCO[O](167) <=> oxygen(1) + [OH](22) + CCC[O](188) origin: Peroxyl_Disproportionation
rxn: CCCO[O](167) + CCCC(C)O[O](20) <=> oxygen(1) + CCC[O](188) + CCCC(C)[O](40) origin: Peroxyl_Disproportionation
rxn: CCCO[O](167) + CCCO[O](167) <=> oxygen(1) + CCC[O](188) + CCC[O](188) origin: Peroxyl_Disproportionation
rxn: [OH](22) + CCC[O](188) <=> CCCOO(174) origin: R_Recombination
rxn: CCCOO(174) + CCC(CC)OO(39) <=> O(41) + CCC[O](188) + CCC(CC)O[O](36) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(174) + CCCC(C)OO(24) <=> O(41) + CCC[O](188) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2]CCOO(104) + CCCCCOO(38) <=> CCCOO(174) + C[CH]CCCOO(60) origin: H_Abstraction
rxn: CCCOO(174) + CCCCCOO(38) <=> O(41) + CCC[O](188) + CCCCCO[O](35) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(174) + CC(CC(C)OO)OO(109) <=> O(41) + CCC[O](188) + CC(CC(C)OO)O[O](90) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2]CCOO(104) + CC(CCCOO)OO(121) <=> CCCOO(174) + CC(CCCOO)O[O](108) origin: H_Abstraction
rxn: CCCOO(174) + CC(CCCOO)OO(121) <=> O(41) + CCC[O](188) + CC(CCCOO)O[O](108) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(21) + CCCOO(174) <=> [O]O(13) + O(41) + CCC[O](188) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2]CCOO(104) + CCC(170) <=> [CH2]CC(5) + CCCOO(174) origin: H_Abstraction
rxn: [CH2]CC(5) + [CH2]CCOO(104) <=> C=CC(18) + CCCOO(174) origin: Disproportionation
rxn: CCCOO(174) + CCCOO(174) <=> O(41) + CCC[O](188) + CCCO[O](167) origin: Bimolec_Hydroperoxide_Decomposition

liquid_oxidation Failed Edge Comparison ❌

Original model has 202 species.
Test model has 214 species. ❌
Original model has 1610 reactions.
Test model has 1593 reactions. ❌
The original model has 34 species that the tested model does not have. ❌
spc: COO
spc: CCOOOO
spc: CCOOOO(86)
spc: CCO(89)
spc: CCCOOOOCC(90)
spc: CCOOOOCC(91)
spc: CCOOO
spc: [CH2]CC=C(113)
spc: C=CC[CH]C(114)
spc: C=[C]CCC(117)
spc: [CH]=CCCC(118)
spc: [CH]CCCC(119)
spc: COO(135)
spc: CCCC[CH]O(147)
spc: CCC[CH]CO(148)
spc: CC[CH]CCO(149)
spc: C[CH]CCCO(150)
spc: [CH2]CCCCO(151)
spc: CCCC=CO(182)
spc: [CH2]CC=O(183)
spc: CC[CH]CC=O(184)
spc: [CH2]CCC=O(185)
spc: C[CH]CCC=O(186)
spc: CCCC=CO
spc: [CH2]CCCC=O(188)
spc: CCCC[C]=O(189)
spc: [CH2]C(C)CCO(190)
spc: CC=CCCO(192)
spc: C=CCCCO(193)
spc: CC(CCCO)OO
spc: CCCCC(O)OO
spc: CCCC[CH]OOO(197)
spc: CCCCC([O])OO(198)
spc: CC(CCCO)OO(199)
The tested model has 46 species that the original model does not have. ❌
spc: [CH2]C(C)CCOO(92)
spc: CC1CCCO1(93)
spc: CC=CCCOO(94)
spc: C=CCCCOO(95)
spc: CC(O)CCCO
spc: CC(CCCOO)OO
spc: [O]OCCCCOO(114)
spc: CC(=O)CCCOO(115)
spc: CC([CH]CCOO)OO(116)
spc: [CH2]C(CCCOO)OO(117)
spc: CC(C[CH]COO)OO(118)
spc: CC(CCC=O)OO(119)
spc: CC(CCCO[O])OO(120)
spc: CC(CCCOO)OO(121)
spc: CC([O])CCCOO(123)
spc: OOCCCCOO(129)
spc: CC(CCC[O])OO(130)
spc: OO[CH]CCCOO(131)
spc: CCOO(132)
spc: CC(CC[CH]OO)OO(133)
spc: OOC[CH]CCOO(134)
spc: [CH2]C(COO)C(C)OO(135)
spc: CC(CC1CO1)OO(136)
spc: CC1CC(COO)O1(137)
spc: CC(C=CCOO)OO(138)
spc: CC(CC=COO)OO(139)
spc: CC(CC(O)C[O])OO(141)
spc: CC([O])CC(O)COO(142)
spc: CC(O)CCCOO(152)
spc: [CH2]CCCO(154)
spc: C=CCC(C)O(157)
spc: [CH2]C(C)O(158)
spc: CC(O)CCCOO
spc: C=[C]C(184)
spc: C[C]C(185)
spc: [CH]CC(186)
spc: CC(C)OO
spc: CC(C)O(193)
spc: CC1COC1C(196)
spc: C=COC(C)C(197)
spc: C=CCOCC(199)
spc: CCCOOO(201)
spc: CC[CH]O(206)
spc: [CH2]CCO(208)
spc: C[CH]OOCCC(210)
spc: CCCOC(C)O

Non-identical thermo! ❌
original: [H]
tested: [H]

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
53.03	26.58	4.97	4.97	4.97	4.97	4.97	4.97	4.97
52.18	24.75	4.97	4.97	4.97	4.97	4.97	4.97	4.97

thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: hydrogen
thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: [H]
The original model has 657 reactions that the tested model does not have. ❌
rxn: CCO[O](29) <=> oxygen(1) + C[CH2](6) origin: R_Recombination
rxn: CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + [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) + [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) + C[CH]CC(C)OO(57) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(57) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCC(CC)O[O](31) <=> C=CCCC(17) + CCC(CC)OO(36) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](31) <=> C=CCCC(17) + CCC(CC)OO(36) origin: Disproportionation
rxn: [O]O(13) + C[CH2](6) <=> CCOO(34) origin: R_Recombination
rxn: CCOO(34) + CC[CH]CC(7) <=> CCO[O](29) + pentane(2) origin: H_Abstraction
rxn: CCOO(34) + C[CH]CCC(11) <=> CCO[O](29) + pentane(2) origin: H_Abstraction
rxn: CCOO(34) + [CH2]CCCC(12) <=> CCO[O](29) + pentane(2) origin: H_Abstraction
rxn: [O]O(13) + CCO[O](29) <=> oxygen(1) + CCOO(34) origin: H_Abstraction
rxn: CCOO(34) + CCCC(C)O[O](20) <=> CCO[O](29) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCOO(34) + C[CH]CC(C)OO(57) <=> CCO[O](29) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCOO(34) + CCC(CC)O[O](31) <=> CCO[O](29) + CCC(CC)OO(36) origin: H_Abstraction
rxn: CCO[O](29) + C[CH]CCC(11) <=> CCOO(34) + CC=CCC(16) origin: Disproportionation
rxn: CCO[O](29) + CC[CH]CC(7) <=> CCOO(34) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCCC(12) + CC(CC(C)OO)O[O](104) <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: C[CH]CCC(11) + CC(CC(C)OO)O[O](104) <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: CCO[O](29) + [CH2]CCCC(12) <=> CCOO(34) + C=CCCC(17) origin: Disproportionation
rxn: CCO[O](29) + C[CH]CCC(11) <=> CCOO(34) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](103) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation
rxn: OO(21) + CCO[O](29) <=> [O]O(13) + CCOO(34) origin: H_Abstraction
rxn: CCO[O](29) + CCCOO(35) <=> CCOO(34) + CCCO[O](30) origin: H_Abstraction
rxn: CCOO(34) + CCCC(C)OO(24) <=> O(62) + CCO[O](29) + CCCC(C)[O](64) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCOO(34) + CCCCCOO(105) <=> O(62) + CCO[O](29) + CCCCC[O](128) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(21) + CCOO(34) <=> [OH](22) + O(62) + CCO[O](29) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCO[O](29) <=> [OH](22) + CC=O(72) origin: intra_H_migration
rxn: [CH2]CCOO(70) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CCOO(70) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation
rxn: [OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17) origin: Disproportionation
rxn: [OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17) origin: Disproportionation
rxn: oxygen(1) + CCCCC[O](128) <=> [O]O(13) + CCCCC=O(120) origin: Disproportionation
rxn: [O]O(13) + CCCCC[O](128) <=> OO(21) + CCCCC=O(120) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2) origin: Disproportionation
rxn: CCCCC[O](128) + CCC(CC)O[O](31) <=> CCCCC=O(120) + CCC(CC)OO(36) origin: Disproportionation
rxn: CCCCC[O](128) + CCCC(C)O[O](20) <=> CCCCC=O(120) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCCC[O](128) + CC(CC(C)OO)O[O](104) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: CCCCC[O](128) + CCCCCO[O](103) <=> CCCCC=O(120) + CCCCCOO(105) origin: Disproportionation
rxn: [OH](22) + CCCCC[O](128) <=> O(62) + CCCCC=O(120) origin: Disproportionation
rxn: CCCO[O](30) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2) origin: Disproportionation
rxn: CCCCC[O](128) + C[CH]CC(C)OO(57) <=> CCCCC=O(120) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCCC[O](128) <=> C[CH]CCCO(150) origin: intra_H_migration
rxn: [CH2]CCOO(70) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120) origin: Disproportionation
rxn: [H](8) + C=C(26) <=> C[CH2](6) origin: R_Addition_MultipleBond
rxn: oxygen(1) + C[CH2](6) <=> [O]O(13) + C=C(26) origin: Disproportionation
rxn: C[CH2](6) + pentane(2) <=> CC(32) + CC[CH]CC(7) origin: H_Abstraction
rxn: C[CH2](6) + pentane(2) <=> CC(32) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC(32) + [CH2]CCCC(12) <=> C[CH2](6) + pentane(2) origin: H_Abstraction
rxn: [O]O(13) + C[CH2](6) <=> OO(21) + C=C(26) origin: Disproportionation
rxn: oxygen(1) + CC(32) <=> [O]O(13) + C[CH2](6) origin: H_Abstraction
rxn: C[CH2](6) + C[CH]CCC(11) <=> C=C(26) + pentane(2) origin: Disproportionation
rxn: C[CH2](6) + C[CH]CCC(11) <=> CC(32) + CC=CCC(16) origin: Disproportionation
rxn: C[CH2](6) + C[CH]CCC(11) <=> CC(32) + C=CCCC(17) origin: Disproportionation
rxn: C[CH2](6) + C[CH2](6) <=> C=C(26) + CC(32) origin: Disproportionation
rxn: C[CH2](6) + C[CH2](6) <=> CCCC(4) origin: R_Recombination
rxn: C[CH2](6) + [CH2]CC(5) <=> CC(32) + C=CC(18) origin: Disproportionation
rxn: C[CH2](6) + [CH2]CC(5) <=> C=C(26) + CCC(33) origin: Disproportionation
rxn: C[CH2](6) + CC[CH]CC(7) <=> CC(32) + CC=CCC(16) origin: Disproportionation
rxn: C[CH2](6) + CC[CH]CC(7) <=> C=C(26) + pentane(2) origin: Disproportionation
rxn: CC(32) + C[CH]C=CC(45) <=> C[CH2](6) + CC=CCC(16) origin: H_Abstraction
rxn: CC(32) + [CH2]CC=CC(46) <=> C[CH2](6) + CC=CCC(16) origin: H_Abstraction
rxn: CC(32) + [CH2]C=CCC(48) <=> C[CH2](6) + CC=CCC(16) origin: H_Abstraction
rxn: C[CH2](6) + CC=CCC(16) <=> CC(32) + CC=[C]CC(49) origin: H_Abstraction
rxn: C[CH2](6) + CC=CCC(16) <=> CC(32) + C[C]=CCC(50) origin: H_Abstraction
rxn: C[CH2](6) + CCCC(C)O[O](20) <=> C=C(26) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCO[O](30) <=> [OH](22) + CCC=O(68) origin: intra_H_migration
rxn: [CH2](3) + CO[O](71) <=> CCO[O](29) origin: 1,2_Insertion_carbene
rxn: CCO[O](29) <=> [O]O(13) + C=C(26) origin: HO2_Elimination_from_PeroxyRadical
rxn: CCO[O](29) <=> [CH2]COO(73) origin: intra_H_migration
rxn: oxygen(1) + CCO[O](29) <=> CCOOO[O](82) origin: R_Recombination
rxn: [O]O(13) + CCO[O](29) <=> oxygen(1) + [OH](22) + CC[O](85) origin: Peroxyl_Disproportionation
rxn: [O]O(13) + CCO[O](29) <=> CCOOOO(86) origin: R_Recombination
rxn: CC(32) + CCCC(C)O[O](20) <=> C[CH2](6) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH2](6) + CCCC(C)OO(24) <=> CC(32) + CCC[C](C)OO(78) origin: H_Abstraction
rxn: C[CH2](6) + CCCC(C)OO(24) <=> CC(32) + CC[CH]C(C)OO(55) origin: H_Abstraction
rxn: C[CH2](6) + CCCC(C)OO(24) <=> CC(32) + C[CH]CC(C)OO(57) origin: H_Abstraction
rxn: CC(32) + [CH2]C(CCC)OO(56) <=> C[CH2](6) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC(32) + [CH2]CCC(C)OO(58) <=> C[CH2](6) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCO[O](29) + CCC(CC)O[O](31) <=> oxygen(1) + CC[O](85) + CCC([O])CC(61) origin: Peroxyl_Disproportionation
rxn: CCO[O](29) + CCC(CC)O[O](31) <=> oxygen(1) + CCO(89) + CCC(=O)CC(38) origin: Peroxyl_Termination
rxn: CCO[O](29) + CCC(CC)O[O](31) <=> oxygen(1) + CC=O(72) + CCC(O)CC(88) origin: Peroxyl_Termination
rxn: CCO[O](29) + CC=CCC(16) <=> CCOO(34) + C[CH]C=CC(45) origin: H_Abstraction
rxn: CCOO(34) + [CH2]CC=CC(46) <=> CCO[O](29) + CC=CCC(16) origin: H_Abstraction
rxn: CCOO(34) + [CH2]C=CCC(48) <=> CCO[O](29) + CC=CCC(16) origin: H_Abstraction
rxn: CCOO(34) + CC=[C]CC(49) <=> CCO[O](29) + CC=CCC(16) origin: H_Abstraction
rxn: CCOO(34) + C[C]=CCC(50) <=> CCO[O](29) + CC=CCC(16) origin: H_Abstraction
rxn: CCO[O](29) + CCCO[O](30) <=> oxygen(1) + CC[O](85) + CCC[O](83) origin: Peroxyl_Disproportionation
rxn: CCO[O](29) + CCCO[O](30) <=> oxygen(1) + CCO(89) + CCC=O(68) origin: Peroxyl_Termination
rxn: CCO[O](29) + CCCO[O](30) <=> oxygen(1) + CC=O(72) + CCCO(87) origin: Peroxyl_Termination
rxn: CCO[O](29) + CCCO[O](30) <=> CCCOOOOCC(90) origin: R_Recombination
rxn: CCO[O](29) + CCO[O](29) <=> oxygen(1) + CC[O](85) + CC[O](85) origin: Peroxyl_Disproportionation
rxn: CCO[O](29) + CCO[O](29) <=> oxygen(1) + CC=O(72) + CCO(89) origin: Peroxyl_Termination
rxn: CCO[O](29) + CCO[O](29) <=> CCOOOOCC(91) origin: R_Recombination
rxn: CCOO(34) + CCC[C](C)OO(78) <=> CCO[O](29) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCOO(34) + CC[CH]C(C)OO(55) <=> CCO[O](29) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCOO(34) + [CH2]C(CCC)OO(56) <=> CCO[O](29) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCOO(34) + [CH2]CCC(C)OO(58) <=> CCO[O](29) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCOO[O](93) + CCC(CC)OO[O](66) <=> oxygen(1) + CCO[O](29) + CCC(CC)O[O](31) origin: Peroxyl_Disproportionation
rxn: CCOO[O](93) + CCCOO[O](92) <=> oxygen(1) + CCO[O](29) + CCCO[O](30) origin: Peroxyl_Disproportionation
rxn: CCOO[O](93) + CCOO[O](93) <=> oxygen(1) + CCO[O](29) + CCO[O](29) origin: Peroxyl_Disproportionation
rxn: C[CH]CC(C)OO(57) <=> CCC[C](C)OO(78) origin: intra_H_migration
rxn: CCOO(34) + CC[C](CC)OO(101) <=> CCO[O](29) + CCC(CC)OO(36) origin: H_Abstraction
rxn: CCOO(34) + C[CH]C(CC)OO(39) <=> CCO[O](29) + CCC(CC)OO(36) origin: H_Abstraction
rxn: CCOO(34) + [CH2]CC(CC)OO(40) <=> CCO[O](29) + CCC(CC)OO(36) origin: H_Abstraction
rxn: [CH2](3) + C=CCC(28) <=> C=CCCC(17) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + C=CCC(28) <=> C=CCCC(17) origin: 1,2_Insertion_carbene
rxn: C[CH2](6) + [CH2]C=C(112) <=> C=CCCC(17) origin: R_Recombination
rxn: [CH3](10) + [CH2]CC=C(113) <=> C=CCCC(17) origin: R_Recombination
rxn: [H](8) + C=CC[CH]C(114) <=> C=CCCC(17) origin: R_Recombination
rxn: [CH]=C(115) + [CH2]CC(5) <=> C=CCCC(17) origin: R_Recombination
rxn: [H](8) + [CH2]C=CCC(48) <=> C=CCCC(17) origin: R_Recombination
rxn: [H](8) + [CH2]CCC=C(116) <=> C=CCCC(17) origin: R_Recombination
rxn: [H](8) + C=[C]CCC(117) <=> C=CCCC(17) origin: R_Recombination
rxn: [H](8) + [CH]=CCCC(118) <=> C=CCCC(17) origin: R_Recombination
rxn: C=CCCC(17) <=> C=C(26) + C=CC(18) origin: Retroene
rxn: C[C]CCC(52) <=> C=CCCC(17) origin: Singlet_Carbene_Intra_Disproportionation
rxn: [CH]CCCC(119) <=> C=CCCC(17) origin: Singlet_Carbene_Intra_Disproportionation
rxn: [O]O(13) + C=CC[CH]C(114) <=> oxygen(1) + C=CCCC(17) origin: H_Abstraction
rxn: [O]O(13) + [CH2]C=CCC(48) <=> oxygen(1) + C=CCCC(17) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCC=C(116) <=> oxygen(1) + C=CCCC(17) origin: H_Abstraction
rxn: [O]O(13) + C=[C]CCC(117) <=> oxygen(1) + C=CCCC(17) origin: H_Abstraction
rxn: oxygen(1) + C=CCCC(17) <=> [O]O(13) + [CH]=CCCC(118) origin: H_Abstraction
rxn: OO(21) + C=CC[CH]C(114) <=> [O]O(13) + C=CCCC(17) origin: H_Abstraction
rxn: OO(21) + [CH2]C=CCC(48) <=> [O]O(13) + C=CCCC(17) origin: H_Abstraction
rxn: OO(21) + [CH2]CCC=C(116) <=> [O]O(13) + C=CCCC(17) origin: H_Abstraction
rxn: OO(21) + C=[C]CCC(117) <=> [O]O(13) + C=CCCC(17) origin: H_Abstraction
rxn: OO(21) + [CH]=CCCC(118) <=> [O]O(13) + C=CCCC(17) origin: H_Abstraction
rxn: [O]O(13) + C=CCCC(17) <=> [CH2]C(CCC)OO(56) origin: R_Addition_MultipleBond
rxn: [O]O(13) + C=CCCC(17) <=> CCC[CH]COO(121) origin: R_Addition_MultipleBond
rxn: CC(32) + CCC(CC)O[O](31) <=> C[CH2](6) + CCC(CC)OO(36) origin: H_Abstraction
rxn: C[CH2](6) + CCC(CC)OO(36) <=> CC(32) + CC[C](CC)OO(101) origin: H_Abstraction
rxn: C[CH2](6) + CCC(CC)OO(36) <=> CC(32) + C[CH]C(CC)OO(39) origin: H_Abstraction
rxn: CC(32) + [CH2]CC(CC)OO(40) <=> C[CH2](6) + CCC(CC)OO(36) origin: H_Abstraction
rxn: C[CH]C=CC(45) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]C=CC(45) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC=CC(46) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC=CC(46) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(48) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(48) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: CC=[C]CC(49) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: CC=[C]CC(49) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: C[C]=CCC(50) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: C[C]=CCC(50) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: C=CC[CH]C(114) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(48) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCC=C(116) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: C=[C]CCC(117) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: [CH]=CCCC(118) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: C=CC[CH]C(114) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(48) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCC=C(116) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: C=[C]CCC(117) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: [CH]=CCCC(118) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation
rxn: CCCOO(35) + C=CC[CH]C(114) <=> CCCO[O](30) + C=CCCC(17) origin: H_Abstraction
rxn: CCCO[O](30) + C=CCCC(17) <=> CCCOO(35) + [CH2]C=CCC(48) origin: H_Abstraction
rxn: CCCOO(35) + [CH2]CCC=C(116) <=> CCCO[O](30) + C=CCCC(17) origin: H_Abstraction
rxn: CCCOO(35) + C=[C]CCC(117) <=> CCCO[O](30) + C=CCCC(17) origin: H_Abstraction
rxn: CCCOO(35) + [CH]=CCCC(118) <=> CCCO[O](30) + C=CCCC(17) origin: H_Abstraction
rxn: CCOO(34) + C=CC[CH]C(114) <=> CCO[O](29) + C=CCCC(17) origin: H_Abstraction
rxn: CCO[O](29) + C=CCCC(17) <=> CCOO(34) + [CH2]C=CCC(48) origin: H_Abstraction
rxn: CCOO(34) + [CH2]CCC=C(116) <=> CCO[O](29) + C=CCCC(17) origin: H_Abstraction
rxn: CCOO(34) + C=[C]CCC(117) <=> CCO[O](29) + C=CCCC(17) origin: H_Abstraction
rxn: CCOO(34) + [CH]=CCCC(118) <=> CCO[O](29) + C=CCCC(17) origin: H_Abstraction
rxn: CCO[O](29) + CCCCCO[O](103) <=> oxygen(1) + CC[O](85) + CCCCC[O](128) origin: Peroxyl_Disproportionation
rxn: CCO[O](29) + CCCCCO[O](103) <=> oxygen(1) + CC=O(72) + CCCCCO(130) origin: Peroxyl_Termination
rxn: CCO[O](29) + CCCCCO[O](103) <=> oxygen(1) + CCO(89) + CCCCC=O(120) origin: Peroxyl_Termination
rxn: [CH2]CCCC(12) + CCC[C](C)OO(78) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC[C](C)OO(78) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCCC(12) + CC[CH]C(C)OO(55) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]C(C)OO(55) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]C(CCC)OO(56) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]C(CCC)OO(56) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]CCC(C)OO(58) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCC(C)OO(58) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCCC(12) + CC[C](CC)OO(101) <=> C=CCCC(17) + CCC(CC)OO(36) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[C](CC)OO(101) <=> C=CCCC(17) + CCC(CC)OO(36) origin: Disproportionation
rxn: [CH2]CCCC(12) + C[CH]C(CC)OO(39) <=> C=CCCC(17) + CCC(CC)OO(36) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]C(CC)OO(39) <=> C=CCCC(17) + CCC(CC)OO(36) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]CC(CC)OO(40) <=> C=CCCC(17) + CCC(CC)OO(36) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CC(CC)OO(40) <=> C=CCCC(17) + CCC(CC)OO(36) origin: Disproportionation
rxn: C=CC[CH]C(114) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](104) origin: H_Abstraction
rxn: C=CCCC(17) + CC(CC(C)OO)O[O](104) <=> [CH2]C=CCC(48) + CC(CC(C)OO)OO(126) origin: H_Abstraction
rxn: [CH2]CCC=C(116) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](104) origin: H_Abstraction
rxn: C=[C]CCC(117) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](104) origin: H_Abstraction
rxn: [CH]=CCCC(118) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](104) origin: H_Abstraction
rxn: C=CC[CH]C(114) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17) origin: Disproportionation
rxn: C=CC[CH]C(114) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]C=CCC(48) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]C=CCC(48) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CCC=C(116) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CCC=C(116) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17) origin: Disproportionation
rxn: C=[C]CCC(117) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17) origin: Disproportionation
rxn: C=[C]CCC(117) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17) origin: Disproportionation
rxn: [CH]=CCCC(118) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17) origin: Disproportionation
rxn: [CH]=CCCC(118) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17) origin: Disproportionation
rxn: C=CC[CH]C(114) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](103) origin: H_Abstraction
rxn: C=CCCC(17) + CCCCCO[O](103) <=> [CH2]C=CCC(48) + CCCCCOO(105) origin: H_Abstraction
rxn: [CH2]CCC=C(116) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](103) origin: H_Abstraction
rxn: C=[C]CCC(117) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](103) origin: H_Abstraction
rxn: [CH]=CCCC(118) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](103) origin: H_Abstraction
rxn: CCOO[O](93) + CCCCCOO[O](131) <=> oxygen(1) + CCO[O](29) + CCCCCO[O](103) origin: Peroxyl_Disproportionation
rxn: [CH2](3) + COO(135) <=> CCOO(34) origin: 1,2_Insertion_carbene
rxn: [OH](22) + CC[O](85) <=> CCOO(34) origin: R_Recombination
rxn: [H](8) + CCO[O](29) <=> CCOO(34) origin: R_Recombination
rxn: [CH3](10) + [CH2]OO(136) <=> CCOO(34) origin: R_Recombination
rxn: [H](8) + C[CH]OO(76) <=> CCOO(34) origin: R_Recombination
rxn: [H](8) + [CH2]COO(73) <=> CCOO(34) origin: R_Recombination
rxn: [O]O(13) + C[CH]OO(76) <=> oxygen(1) + CCOO(34) origin: H_Abstraction
rxn: [O]O(13) + [CH2]COO(73) <=> oxygen(1) + CCOO(34) origin: H_Abstraction
rxn: [O]O(13) + CCOO(34) <=> OO(21) + C[CH]OO(76) origin: H_Abstraction
rxn: [O]O(13) + CCOO(34) <=> OO(21) + [CH2]COO(73) origin: H_Abstraction
rxn: C=CC[CH]C(114) + CCC(CC)OO(36) <=> C=CCCC(17) + CCC(CC)O[O](31) origin: H_Abstraction
rxn: C=CCCC(17) + CCC(CC)O[O](31) <=> [CH2]C=CCC(48) + CCC(CC)OO(36) origin: H_Abstraction
rxn: [CH2]CCC=C(116) + CCC(CC)OO(36) <=> C=CCCC(17) + CCC(CC)O[O](31) origin: H_Abstraction
rxn: C=[C]CCC(117) + CCC(CC)OO(36) <=> C=CCCC(17) + CCC(CC)O[O](31) origin: H_Abstraction
rxn: [CH]=CCCC(118) + CCC(CC)OO(36) <=> C=CCCC(17) + CCC(CC)O[O](31) origin: H_Abstraction
rxn: C[CH]OO(76) + C[CH]CCC(11) <=> CCOO(34) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]COO(73) + C[CH]CCC(11) <=> CCOO(34) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]OO(76) + CC[CH]CC(7) <=> CCOO(34) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]COO(73) + CC[CH]CC(7) <=> CCOO(34) + CC=CCC(16) origin: Disproportionation
rxn: C=CC[CH]C(114) + 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(48) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC=C(116) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C=[C]CCC(117) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH]=CCCC(118) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C[CH]OO(76) + CCCOO(35) <=> CCOO(34) + CCCO[O](30) origin: H_Abstraction
rxn: [CH2]COO(73) + CCCOO(35) <=> CCOO(34) + CCCO[O](30) origin: H_Abstraction
rxn: CCOO(34) + CCCC(C)OO(24) <=> O(62) + CC[O](85) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCOO(34) + CCC(CC)OO(36) <=> O(62) + CC[O](85) + CCC(CC)O[O](31) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCOO(34) + CCC(CC)OO(36) <=> O(62) + CCO[O](29) + CCC([O])CC(61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2]CCCC(12) + C[C](CC(C)OO)OO(134) <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: [CH2]CCCC(12) + CC([CH]C(C)OO)OO(110) <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]C(CC(C)OO)OO(111) <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: C[CH]CCC(11) + C[C](CC(C)OO)OO(134) <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: C[CH]CCC(11) + CC([CH]C(C)OO)OO(110) <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(111) <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: C[CH]OO(76) + [CH2]CCCC(12) <=> CCOO(34) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]COO(73) + [CH2]CCCC(12) <=> CCOO(34) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]OO(76) + C[CH]CCC(11) <=> CCOO(34) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]COO(73) + C[CH]CCC(11) <=> CCOO(34) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CCCC(12) + CC[CH]CCOO(122) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCC[CH]COO(121) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation
rxn: [CH2]CCCC(12) + C[CH]CCCOO(123) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC[CH]OO(138) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]CCCCOO(124) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]CCOO(122) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC[CH]COO(121) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCCOO(123) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC[CH]OO(138) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCCOO(124) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation
rxn: CCOO(34) + CC(CC(C)OO)OO(126) <=> O(62) + CC[O](85) + CC(CC(C)OO)O[O](104) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCOO(34) + CC(CC(C)OO)OO(126) <=> O(62) + CCO[O](29) + CC([O])CC(C)OO(127) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCOO(34) + CCOO(34) <=> O(62) + CC[O](85) + CCO[O](29) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCOO(34) + CCCCCOO(105) <=> O(62) + CC[O](85) + CCCCCO[O](103) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C=CC[CH]C(114) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(48) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(116) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=[C]CCC(117) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH]=CCCC(118) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(114) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(48) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(116) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: C=[C]CCC(117) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH]=CCCC(118) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(114) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(48) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(116) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C=[C]CCC(117) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH]=CCCC(118) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C=CC[CH]C(114) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(57) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CC(C)OO(57) <=> [CH2]C=CCC(48) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC=C(116) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(57) origin: H_Abstraction
rxn: C=[C]CCC(117) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(57) origin: H_Abstraction
rxn: [CH]=CCCC(118) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(57) origin: H_Abstraction
rxn: OO(21) + CCOO(34) <=> [O]O(13) + O(62) + CC[O](85) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2](3) + CCCC[O](145) <=> CCCCC[O](128) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCCC[O](145) <=> CCCCC[O](128) origin: 1,2_Insertion_carbene
rxn: [H](8) + CCCCC=O(120) <=> CCCCC[O](128) origin: R_Addition_MultipleBond
rxn: C=O(146) + [CH2]CCC(9) <=> CCCCC[O](128) origin: R_Addition_MultipleBond
rxn: CCCCC[O](128) <=> CCCC[CH]O(147) origin: intra_H_migration
rxn: CCC[CH]CO(148) <=> CCCCC[O](128) origin: intra_H_migration
rxn: CC[CH]CCO(149) <=> CCCCC[O](128) origin: intra_H_migration
rxn: CCCCC[O](128) <=> [CH2]CCCCO(151) origin: intra_H_migration
rxn: oxygen(1) + CCCCC[O](128) <=> CCCCCOO[O](131) origin: R_Recombination
rxn: CCCCC[O](128) + pentane(2) <=> CC[CH]CC(7) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](128) + pentane(2) <=> C[CH]CCC(11) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](128) + pentane(2) <=> [CH2]CCCC(12) + CCCCCO(130) origin: H_Abstraction
rxn: [O]O(13) + CCCCC[O](128) <=> oxygen(1) + CCCCCO(130) origin: H_Abstraction
rxn: [O]O(13) + CCCCC[O](128) <=> CCCCCOOO(160) origin: R_Recombination
rxn: C[CH]CCC(11) + CCCCC[O](128) <=> CC=CCC(16) + CCCCCO(130) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCC[O](128) <=> C=CCCC(17) + CCCCCO(130) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCC[O](128) <=> CC=CCC(16) + CCCCCO(130) origin: Disproportionation
rxn: CC=CCC(16) + CCCCC[O](128) <=> C[CH]C=CC(45) + CCCCCO(130) origin: H_Abstraction
rxn: CC=CCC(16) + CCCCC[O](128) <=> [CH2]CC=CC(46) + CCCCCO(130) origin: H_Abstraction
rxn: CC=CCC(16) + CCCCC[O](128) <=> [CH2]C=CCC(48) + CCCCCO(130) origin: H_Abstraction
rxn: CC=[C]CC(49) + CCCCCO(130) <=> CC=CCC(16) + CCCCC[O](128) origin: H_Abstraction
rxn: C[C]=CCC(50) + CCCCCO(130) <=> CC=CCC(16) + CCCCC[O](128) origin: H_Abstraction
rxn: CCCCC[O](128) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](128) + CCCC(C)OO(24) <=> CCC[C](C)OO(78) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](128) + CCCC(C)OO(24) <=> CC[CH]C(C)OO(55) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](128) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(57) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](128) + CCCC(C)OO(24) <=> [CH2]C(CCC)OO(56) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](128) + CCCC(C)OO(24) <=> [CH2]CCC(C)OO(58) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](128) + CCC(CC)OO(36) <=> CCC(CC)O[O](31) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](128) + CCC(CC)OO(36) <=> CC[C](CC)OO(101) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](128) + CCC(CC)OO(36) <=> C[CH]C(CC)OO(39) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](128) + CCC(CC)OO(36) <=> [CH2]CC(CC)OO(40) + CCCCCO(130) origin: H_Abstraction
rxn: [OH](22) + C=CCCC(17) <=> O(62) + C=CC[CH]C(114) origin: H_Abstraction
rxn: [OH](22) + C=CCCC(17) <=> O(62) + [CH2]C=CCC(48) origin: H_Abstraction
rxn: [OH](22) + C=CCCC(17) <=> O(62) + [CH2]CCC=C(116) origin: H_Abstraction
rxn: [OH](22) + C=CCCC(17) <=> O(62) + C=[C]CCC(117) origin: H_Abstraction
rxn: [OH](22) + C=CCCC(17) <=> O(62) + [CH]=CCCC(118) origin: H_Abstraction
rxn: [OH](22) + C=CCCC(17) <=> [CH2]C(O)CCC(156) origin: R_Addition_MultipleBond
rxn: [OH](22) + C=CCCC(17) <=> CCC[CH]CO(148) origin: R_Addition_MultipleBond
rxn: C=CCCC(17) + CCCCC[O](128) <=> C=CC[CH]C(114) + CCCCCO(130) origin: H_Abstraction
rxn: C=CCCC(17) + CCCCC[O](128) <=> [CH2]C=CCC(48) + CCCCCO(130) origin: H_Abstraction
rxn: C=CCCC(17) + CCCCC[O](128) <=> [CH2]CCC=C(116) + CCCCCO(130) origin: H_Abstraction
rxn: C=[C]CCC(117) + CCCCCO(130) <=> C=CCCC(17) + CCCCC[O](128) origin: H_Abstraction
rxn: [CH]=CCCC(118) + CCCCCO(130) <=> C=CCCC(17) + CCCCC[O](128) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](64) <=> C=CC[CH]C(114) + CCCC(C)O(143) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](64) <=> [CH2]C=CCC(48) + CCCC(C)O(143) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](64) <=> [CH2]CCC=C(116) + CCCC(C)O(143) origin: H_Abstraction
rxn: C=[C]CCC(117) + CCCC(C)O(143) <=> C=CCCC(17) + CCCC(C)[O](64) origin: H_Abstraction
rxn: [CH]=CCCC(118) + CCCC(C)O(143) <=> C=CCCC(17) + CCCC(C)[O](64) origin: H_Abstraction
rxn: CCCCC[O](128) + CC(CC(C)OO)OO(126) <=> CC(CC(C)OO)O[O](104) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](128) + CC(CC(C)OO)OO(126) <=> C[C](CC(C)OO)OO(134) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](128) + CC(CC(C)OO)OO(126) <=> CC([CH]C(C)OO)OO(110) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](128) + CC(CC(C)OO)OO(126) <=> [CH2]C(CC(C)OO)OO(111) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](128) + CCCCCOO(105) <=> CCCCCO[O](103) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](128) + CCCCCOO(105) <=> CC[CH]CCOO(122) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](128) + CCCCCOO(105) <=> CCC[CH]COO(121) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](128) + CCCCCOO(105) <=> C[CH]CCCOO(123) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](128) + CCCCCOO(105) <=> CCCC[CH]OO(138) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC[O](128) + CCCCCOO(105) <=> [CH2]CCCCOO(124) + CCCCCO(130) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO(130) <=> OO(21) + CCCCC[O](128) origin: H_Abstraction
rxn: [OH](22) + CCCC(C)[O](64) <=> O(62) + CCCC(C)=O(54) origin: Disproportionation
rxn: CCCCC[O](128) + CCCCC[O](128) <=> CCCCC=O(120) + CCCCCO(130) origin: Disproportionation
rxn: CCCC(C)[O](64) + CCCCC[O](128) <=> CCCC(C)=O(54) + CCCCCO(130) origin: Disproportionation
rxn: CCCC(C)[O](64) + CCCCC[O](128) <=> CCCCC=O(120) + CCCC(C)O(143) origin: Disproportionation
rxn: CCCCCO[O](103) + CCC(CC)OO[O](66) <=> oxygen(1) + CCCCC[O](128) + CCC(CC)O[O](31) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](103) + CCCC(C)OO[O](67) <=> oxygen(1) + CCCCC[O](128) + CCCC(C)O[O](20) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](103) + CCCCCOO[O](131) <=> oxygen(1) + CCCCC[O](128) + CCCCCO[O](103) origin: Peroxyl_Disproportionation
rxn: [CH2]CC(5) + C=CCCC(17) <=> CCC(33) + C=CC[CH]C(114) origin: H_Abstraction
rxn: [CH2]CC(5) + C=CCCC(17) <=> CCC(33) + [CH2]C=CCC(48) origin: H_Abstraction
rxn: CCC(33) + [CH2]CCC=C(116) <=> [CH2]CC(5) + C=CCCC(17) origin: H_Abstraction
rxn: CCC(33) + C=[C]CCC(117) <=> [CH2]CC(5) + C=CCCC(17) origin: H_Abstraction
rxn: CCC(33) + [CH]=CCCC(118) <=> [CH2]CC(5) + C=CCCC(17) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCC[O](128) <=> CCC(33) + CCCCC=O(120) origin: Disproportionation
rxn: [CH2]CC(5) + CCCCC[O](128) <=> C=CC(18) + CCCCCO(130) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCCC[O](128) <=> C=CCCC(17) + CCCCCO(130) origin: Disproportionation
rxn: CCCCC[O](128) + C[CH]CC(C)OO(57) <=> CC=CC(C)OO(97) + CCCCCO(130) origin: Disproportionation
rxn: CCCCC[O](128) + C[CH]CC(C)OO(57) <=> C=CCC(C)OO(98) + CCCCCO(130) origin: Disproportionation
rxn: C[CH]COO(69) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation
rxn: CC[CH]OO(100) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]COO(69) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation
rxn: CC[CH]OO(100) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation
rxn: O(62) + C=CCCC(17) <=> CCCCCO(130) origin: 1,3_Insertion_ROR
rxn: O(62) + C=CCCC(17) <=> CCCC(C)O(143) origin: 1,3_Insertion_ROR
rxn: C[CH]O(170) + C=CC[CH]C(114) <=> CC=O(72) + C=CCCC(17) origin: Disproportionation
rxn: CC[O](85) + C=CC[CH]C(114) <=> CC=O(72) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]O(170) + [CH2]C=CCC(48) <=> CC=O(72) + C=CCCC(17) origin: Disproportionation
rxn: CC[O](85) + [CH2]C=CCC(48) <=> CC=O(72) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]O(170) + [CH2]CCC=C(116) <=> CC=O(72) + C=CCCC(17) origin: Disproportionation
rxn: CC[O](85) + [CH2]CCC=C(116) <=> CC=O(72) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]O(170) + C=[C]CCC(117) <=> CC=O(72) + C=CCCC(17) origin: Disproportionation
rxn: CC[O](85) + C=[C]CCC(117) <=> CC=O(72) + C=CCCC(17) origin: Disproportionation
rxn: C[CH]O(170) + [CH]=CCCC(118) <=> CC=O(72) + C=CCCC(17) origin: Disproportionation
rxn: CC[O](85) + [CH]=CCCC(118) <=> CC=O(72) + C=CCCC(17) origin: Disproportionation
rxn: C=C[O](168) + [CH2]CCCC(12) <=> CC=O(72) + C=CCCC(17) origin: Disproportionation
rxn: C[C]=O(169) + [CH2]CCCC(12) <=> CC=O(72) + C=CCCC(17) origin: Disproportionation
rxn: C=C[O](168) + C[CH]CCC(11) <=> CC=O(72) + C=CCCC(17) origin: Disproportionation
rxn: C[C]=O(169) + C[CH]CCC(11) <=> CC=O(72) + C=CCCC(17) origin: Disproportionation
rxn: [CH2]CCOO(70) + CC(CC(C)OO)OO(126) <=> CCCOO(35) + C[C](CC(C)OO)OO(134) origin: H_Abstraction
rxn: [CH2]CCOO(70) + CC(CC(C)OO)OO(126) <=> CCCOO(35) + CC([CH]C(C)OO)OO(110) origin: H_Abstraction
rxn: CCCOO(35) + [CH2]C(CC(C)OO)OO(111) <=> [CH2]CCOO(70) + CC(CC(C)OO)OO(126) origin: H_Abstraction
rxn: CCCOO(35) + CCCCC[O](128) <=> CCCO[O](30) + CCCCCO(130) origin: H_Abstraction
rxn: CCCOO(35) + CCCCC[O](128) <=> C[CH]COO(69) + CCCCCO(130) origin: H_Abstraction
rxn: CCCOO(35) + CCCCC[O](128) <=> CC[CH]OO(100) + CCCCCO(130) origin: H_Abstraction
rxn: CCCOO(35) + CCCCC[O](128) <=> [CH2]CCOO(70) + CCCCCO(130) origin: H_Abstraction
rxn: [OH](22) + CCCCCO(130) <=> O(62) + CCCCC[O](128) origin: H_Abstraction
rxn: CC=O(72) + CCCCC[O](128) <=> C=C[O](168) + CCCCCO(130) origin: H_Abstraction
rxn: CC=O(72) + CCCCC[O](128) <=> C[C]=O(169) + CCCCCO(130) origin: H_Abstraction
rxn: CCCOO[O](92) + CCCCCO[O](103) <=> oxygen(1) + CCCO[O](30) + CCCCC[O](128) origin: Peroxyl_Disproportionation
rxn: [C-]#[O+](164) + CCCC(4) <=> CCCCC=O(120) origin: 1,2_Insertion_CO
rxn: [CH2](3) + CCCC=O(153) <=> CCCCC=O(120) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCCC=O(153) <=> CCCCC=O(120) origin: 1,2_Insertion_carbene
rxn: C=COCCC(181) <=> CCCCC=O(120) origin: 1,3_sigmatropic_rearrangement
rxn: CCCC=CO(182) <=> CCCCC=O(120) origin: Ketoenol
rxn: C[CH2](6) + [CH2]CC=O(183) <=> CCCCC=O(120) origin: R_Recombination
rxn: C=C[O](168) + [CH2]CC(5) <=> CCCCC=O(120) origin: R_Recombination
rxn: [H](8) + CC[CH]CC=O(184) <=> CCCCC=O(120) origin: R_Recombination
rxn: [CH3](10) + [CH2]CCC=O(185) <=> CCCCC=O(120) origin: R_Recombination
rxn: [H](8) + C[CH]CCC=O(186) <=> CCCCC=O(120) origin: R_Recombination
rxn: [CH]=O(167) + [CH2]CCC(9) <=> CCCCC=O(120) origin: R_Recombination
rxn: [H](8) + CCCC=C[O](187) <=> CCCCC=O(120) origin: R_Recombination
rxn: [H](8) + [CH2]CCCC=O(188) <=> CCCCC=O(120) origin: R_Recombination
rxn: [H](8) + CCCC[C]=O(189) <=> CCCCC=O(120) origin: R_Recombination
rxn: CCCCC=O(120) <=> C=CO(166) + C=CC(18) origin: Retroene
rxn: [CH2]C(C)CCO(190) <=> C[CH]CCCO(150) origin: 1,2_shiftC
rxn: O(62) + C=CC[CH]C(114) <=> C[CH]CCCO(150) origin: 1,3_Insertion_ROR
rxn: C=C(26) + C[CH]CO(191) <=> C[CH]CCCO(150) origin: 1,3_Insertion_ROR
rxn: [H](8) + CC=CCCO(192) <=> C[CH]CCCO(150) origin: R_Addition_MultipleBond
rxn: [H](8) + C=CCCCO(193) <=> C[CH]CCCO(150) origin: R_Addition_MultipleBond
rxn: [CH2]CO(194) + C=CC(18) <=> C[CH]CCCO(150) origin: R_Addition_MultipleBond
rxn: CC[CH]CCO(149) <=> C[CH]CCCO(150) origin: intra_H_migration
rxn: [CH2]CCCCO(151) <=> C[CH]CCCO(150) origin: intra_H_migration
rxn: CCC[CH]CO(148) <=> C[CH]CCCO(150) origin: intra_H_migration
rxn: C[CH]CCCO(150) <=> CCCC[CH]O(147) origin: intra_H_migration
rxn: [O]O(13) + CC[CH]CC=O(184) <=> oxygen(1) + CCCCC=O(120) origin: H_Abstraction
rxn: [O]O(13) + C[CH]CCC=O(186) <=> oxygen(1) + CCCCC=O(120) origin: H_Abstraction
rxn: [O]O(13) + CCCC=C[O](187) <=> oxygen(1) + CCCCC=O(120) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCCC=O(188) <=> oxygen(1) + CCCCC=O(120) origin: H_Abstraction
rxn: [O]O(13) + CCCC[C]=O(189) <=> oxygen(1) + CCCCC=O(120) origin: H_Abstraction
rxn: oxygen(1) + C[CH]CCCO(150) <=> [O]O(13) + CC=CCCO(192) origin: Disproportionation
rxn: oxygen(1) + C[CH]CCCO(150) <=> [O]O(13) + C=CCCCO(193) origin: Disproportionation
rxn: oxygen(1) + C[CH]CCCO(150) <=> CC(CCCO)O[O](195) origin: R_Recombination
rxn: CC[CH]CC(7) + CCCC[CH]O(147) <=> CCCCC=O(120) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC[CH]O(147) <=> CCCCC=O(120) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC[CH]O(147) <=> CCCCC=O(120) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO(130) <=> C[CH]CCCO(150) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCO(150) + pentane(2) <=> C[CH]CCC(11) + CCCCCO(130) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCO(130) <=> C[CH]CCCO(150) + pentane(2) origin: H_Abstraction
rxn: oxygen(1) + CCCC[CH]O(147) <=> [O]O(13) + CCCCC=O(120) origin: Disproportionation
rxn: CCCCC(O)O[O](196) <=> [O]O(13) + CCCCC=O(120) origin: HO2_Elimination_from_PeroxyRadical
rxn: OO(21) + CC[CH]CC=O(184) <=> [O]O(13) + CCCCC=O(120) origin: H_Abstraction
rxn: OO(21) + C[CH]CCC=O(186) <=> [O]O(13) + CCCCC=O(120) origin: H_Abstraction
rxn: OO(21) + CCCC=C[O](187) <=> [O]O(13) + CCCCC=O(120) origin: H_Abstraction
rxn: OO(21) + [CH2]CCCC=O(188) <=> [O]O(13) + CCCCC=O(120) origin: H_Abstraction
rxn: OO(21) + CCCC[C]=O(189) <=> [O]O(13) + CCCCC=O(120) origin: H_Abstraction
rxn: [O]O(13) + CCCCC=O(120) <=> CCCC[CH]OOO(197) origin: R_Addition_MultipleBond
rxn: [O]O(13) + CCCCC=O(120) <=> CCCCC([O])OO(198) origin: R_Addition_MultipleBond
rxn: [O]O(13) + C[CH]CCCO(150) <=> OO(21) + CC=CCCO(192) origin: Disproportionation
rxn: [O]O(13) + C[CH]CCCO(150) <=> OO(21) + C=CCCCO(193) origin: Disproportionation
rxn: [O]O(13) + C[CH]CCCO(150) <=> oxygen(1) + CCCCCO(130) origin: H_Abstraction
rxn: [O]O(13) + C[CH]CCCO(150) <=> CC(CCCO)OO(199) origin: R_Recombination
rxn: CC[CH]CC=O(184) + pentane(2) <=> CCCCC=O(120) + C[CH]CCC(11) origin: H_Abstraction
rxn: C[CH]CCC=O(186) + pentane(2) <=> CCCCC=O(120) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCCCC=O(120) + C[CH]CCC(11) <=> CCCC=C[O](187) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(120) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCCCC=O(120) + C[CH]CCC(11) <=> CCCC[C]=O(189) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCC=O(120) <=> CCC(33) + CC[CH]CC=O(184) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCC=O(120) <=> CCC(33) + C[CH]CCC=O(186) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCC=O(120) <=> CCC(33) + CCCC=C[O](187) origin: H_Abstraction
rxn: CCC(33) + [CH2]CCCC=O(188) <=> [CH2]CC(5) + CCCCC=O(120) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCCC=O(120) <=> CCC(33) + CCCC[C]=O(189) origin: H_Abstraction
rxn: CC[CH]CC=O(184) + pentane(2) <=> CCCCC=O(120) + CC[CH]CC(7) origin: H_Abstraction
rxn: CCCCC=O(120) + CC[CH]CC(7) <=> C[CH]CCC=O(186) + pentane(2) origin: H_Abstraction
rxn: CCCCC=O(120) + CC[CH]CC(7) <=> CCCC=C[O](187) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(120) + CC[CH]CC(7) origin: H_Abstraction
rxn: CCCCC=O(120) + CC[CH]CC(7) <=> CCCC[C]=O(189) + pentane(2) origin: H_Abstraction
rxn: CC[CH]CC=O(184) + CCC(CC)OO(36) <=> CCCCC=O(120) + CCC(CC)O[O](31) origin: H_Abstraction
rxn: C[CH]CCC=O(186) + CCC(CC)OO(36) <=> CCCCC=O(120) + CCC(CC)O[O](31) origin: H_Abstraction
rxn: CCCCC=O(120) + CCC(CC)O[O](31) <=> CCCC=C[O](187) + CCC(CC)OO(36) origin: H_Abstraction
rxn: [CH2]CCCC=O(188) + CCC(CC)OO(36) <=> CCCCC=O(120) + CCC(CC)O[O](31) origin: H_Abstraction
rxn: CCCC[C]=O(189) + CCC(CC)OO(36) <=> CCCCC=O(120) + CCC(CC)O[O](31) origin: H_Abstraction
rxn: C[CH]CCCO(150) + CCC(CC)O[O](31) <=> CC=CCCO(192) + CCC(CC)OO(36) origin: Disproportionation
rxn: C[CH]CCCO(150) + CCC(CC)O[O](31) <=> C=CCCCO(193) + CCC(CC)OO(36) origin: Disproportionation
rxn: C[CH]C=CC(45) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation
rxn: C[CH]C=CC(45) + CCCCC[O](128) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation
rxn: [CH2]CC=CC(46) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation
rxn: [CH2]CC=CC(46) + CCCCC[O](128) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation
rxn: [CH2]C=CCC(48) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation
rxn: [CH2]C=CCC(48) + CCCCC[O](128) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation
rxn: CC=[C]CC(49) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation
rxn: CC=[C]CC(49) + CCCCC[O](128) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation
rxn: C[C]=CCC(50) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation
rxn: C[C]=CCC(50) + CCCCC[O](128) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation
rxn: CC[CH]CC=O(184) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation
rxn: C[CH]CCC=O(186) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation
rxn: CCCC=C[O](187) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation
rxn: [CH2]CCCC=O(188) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation
rxn: CCCC[C]=O(189) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation
rxn: CC[CH]CC=O(184) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation
rxn: C[CH]CCC=O(186) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation
rxn: CCCC=C[O](187) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation
rxn: [CH2]CCCC=O(188) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation
rxn: CCCC[C]=O(189) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation
rxn: CC=CCC(16) + C[CH]CCCO(150) <=> C[CH]C=CC(45) + CCCCCO(130) origin: H_Abstraction
rxn: [CH2]CC=CC(46) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(150) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]CCCO(150) <=> [CH2]C=CCC(48) + CCCCCO(130) origin: H_Abstraction
rxn: CC=[C]CC(49) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(150) origin: H_Abstraction
rxn: C[C]=CCC(50) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(150) origin: H_Abstraction
rxn: CC[CH]CC=O(184) + CCCC(C)OO(24) <=> CCCCC=O(120) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C[CH]CCC=O(186) + CCCC(C)OO(24) <=> CCCCC=O(120) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CCCCC=O(120) + CCCC(C)O[O](20) <=> CCCC=C[O](187) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCCC=O(188) + CCCC(C)OO(24) <=> CCCCC=O(120) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CCCC[C]=O(189) + CCCC(C)OO(24) <=> CCCCC=O(120) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C[CH]CCCO(150) + CCCC(C)O[O](20) <=> CC=CCCO(192) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CCCO(150) + CCCC(C)O[O](20) <=> C=CCCCO(193) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCOO(35) + CC[CH]CC=O(184) <=> CCCO[O](30) + CCCCC=O(120) origin: H_Abstraction
rxn: CCCOO(35) + C[CH]CCC=O(186) <=> CCCO[O](30) + CCCCC=O(120) origin: H_Abstraction
rxn: CCCO[O](30) + CCCCC=O(120) <=> CCCOO(35) + CCCC=C[O](187) origin: H_Abstraction
rxn: CCCOO(35) + [CH2]CCCC=O(188) <=> CCCO[O](30) + CCCCC=O(120) origin: H_Abstraction
rxn: CCCOO(35) + CCCC[C]=O(189) <=> CCCO[O](30) + CCCCC=O(120) origin: H_Abstraction
rxn: CCCC[CH]O(147) + CCCC(C)O[O](20) <=> CCCCC=O(120) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCC[CH]O(147) + CCC[C](C)OO(78) <=> CCCCC=O(120) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCCC[O](128) + CCC[C](C)OO(78) <=> CCCCC=O(120) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCC[CH]O(147) + CC[CH]C(C)OO(55) <=> CCCCC=O(120) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCCC[O](128) + CC[CH]C(C)OO(55) <=> CCCCC=O(120) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCC[CH]O(147) + C[CH]CC(C)OO(57) <=> CCCCC=O(120) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCC[CH]O(147) + [CH2]C(CCC)OO(56) <=> CCCCC=O(120) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCCC[O](128) + [CH2]C(CCC)OO(56) <=> CCCCC=O(120) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCC[CH]O(147) + [CH2]CCC(C)OO(58) <=> CCCCC=O(120) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCCCC[O](128) + [CH2]CCC(C)OO(58) <=> CCCCC=O(120) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CCCO(150) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCO(130) origin: H_Abstraction
rxn: C[CH]CCCO(150) + CCCC(C)OO(24) <=> CCC[C](C)OO(78) + CCCCCO(130) origin: H_Abstraction
rxn: CC[CH]C(C)OO(55) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]CC(C)OO(57) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(56) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(58) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCCC=O(120) + [CH2]CCCC(12) <=> CC[CH]CC=O(184) + pentane(2) origin: H_Abstraction
rxn: CCCCC=O(120) + [CH2]CCCC(12) <=> C[CH]CCC=O(186) + pentane(2) origin: H_Abstraction
rxn: CCCCC=O(120) + [CH2]CCCC(12) <=> CCCC=C[O](187) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(120) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CCCCC=O(120) + [CH2]CCCC(12) <=> CCCC[C]=O(189) + pentane(2) origin: H_Abstraction
rxn: CC[CH]CC=O(184) + CCCC(C)OO(24) <=> CCCCC=O(120) + C[CH]CC(C)OO(57) origin: H_Abstraction
rxn: C[CH]CCC=O(186) + CCCC(C)OO(24) <=> CCCCC=O(120) + C[CH]CC(C)OO(57) origin: H_Abstraction
rxn: CCCCC=O(120) + C[CH]CC(C)OO(57) <=> CCCC=C[O](187) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCCC=O(188) + CCCC(C)OO(24) <=> CCCCC=O(120) + C[CH]CC(C)OO(57) origin: H_Abstraction
rxn: CCCCC=O(120) + C[CH]CC(C)OO(57) <=> CCCC[C]=O(189) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCC[CH]O(147) + CCC(CC)O[O](31) <=> CCCCC=O(120) + CCC(CC)OO(36) origin: Disproportionation
rxn: CCCC[CH]O(147) + CC[C](CC)OO(101) <=> CCCCC=O(120) + CCC(CC)OO(36) origin: Disproportionation
rxn: CCCCC[O](128) + CC[C](CC)OO(101) <=> CCCCC=O(120) + CCC(CC)OO(36) origin: Disproportionation
rxn: CCCC[CH]O(147) + C[CH]C(CC)OO(39) <=> CCCCC=O(120) + CCC(CC)OO(36) origin: Disproportionation
rxn: CCCCC[O](128) + C[CH]C(CC)OO(39) <=> CCCCC=O(120) + CCC(CC)OO(36) origin: Disproportionation
rxn: CCCC[CH]O(147) + [CH2]CC(CC)OO(40) <=> CCCCC=O(120) + CCC(CC)OO(36) origin: Disproportionation
rxn: CCCCC[O](128) + [CH2]CC(CC)OO(40) <=> CCCCC=O(120) + CCC(CC)OO(36) origin: Disproportionation
rxn: C[CH]CCCO(150) + CCC(CC)OO(36) <=> CCC(CC)O[O](31) + CCCCCO(130) origin: H_Abstraction
rxn: C[CH]CCCO(150) + CCC(CC)OO(36) <=> CC[C](CC)OO(101) + CCCCCO(130) origin: H_Abstraction
rxn: C[CH]C(CC)OO(39) + CCCCCO(130) <=> C[CH]CCCO(150) + CCC(CC)OO(36) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(40) + CCCCCO(130) <=> C[CH]CCCO(150) + CCC(CC)OO(36) origin: H_Abstraction
rxn: CC[CH]CC=O(184) + CC(CC(C)OO)OO(126) <=> CCCCC=O(120) + CC(CC(C)OO)O[O](104) origin: H_Abstraction
rxn: C[CH]CCC=O(186) + CC(CC(C)OO)OO(126) <=> CCCCC=O(120) + CC(CC(C)OO)O[O](104) origin: H_Abstraction
rxn: CCCCC=O(120) + CC(CC(C)OO)O[O](104) <=> CCCC=C[O](187) + CC(CC(C)OO)OO(126) origin: H_Abstraction
rxn: [CH2]CCCC=O(188) + CC(CC(C)OO)OO(126) <=> CCCCC=O(120) + CC(CC(C)OO)O[O](104) origin: H_Abstraction
rxn: CCCC[C]=O(189) + CC(CC(C)OO)OO(126) <=> CCCCC=O(120) + CC(CC(C)OO)O[O](104) origin: H_Abstraction
rxn: C[CH]CCCO(150) + CC(CC(C)OO)O[O](104) <=> CC=CCCO(192) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: C[CH]CCCO(150) + CC(CC(C)OO)O[O](104) <=> C=CCCCO(193) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: C=CC[CH]C(114) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation
rxn: C=CC[CH]C(114) + CCCCC[O](128) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation
rxn: [CH2]C=CCC(48) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation
rxn: [CH2]C=CCC(48) + CCCCC[O](128) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation
rxn: [CH2]CCC=C(116) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation
rxn: [CH2]CCC=C(116) + CCCCC[O](128) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation
rxn: C=[C]CCC(117) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation
rxn: C=[C]CCC(117) + CCCCC[O](128) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation
rxn: [CH]=CCCC(118) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation
rxn: [CH]=CCCC(118) + CCCCC[O](128) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation
rxn: CC[CH]CC=O(184) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation
rxn: C[CH]CCC=O(186) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation
rxn: CCCC=C[O](187) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation
rxn: [CH2]CCCC=O(188) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation
rxn: CCCC[C]=O(189) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation
rxn: CC[CH]CC=O(184) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation
rxn: C[CH]CCC=O(186) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation
rxn: CCCC=C[O](187) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation
rxn: [CH2]CCCC=O(188) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation
rxn: CCCC[C]=O(189) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation
rxn: C=CC[CH]C(114) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(150) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CCCO(150) <=> [CH2]C=CCC(48) + CCCCCO(130) origin: H_Abstraction
rxn: [CH2]CCC=C(116) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(150) origin: H_Abstraction
rxn: C=[C]CCC(117) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(150) origin: H_Abstraction
rxn: [CH]=CCCC(118) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(150) origin: H_Abstraction
rxn: CC[CH]CC=O(184) + CCCCCOO(105) <=> CCCCC=O(120) + CCCCCO[O](103) origin: H_Abstraction
rxn: C[CH]CCC=O(186) + CCCCCOO(105) <=> CCCCC=O(120) + CCCCCO[O](103) origin: H_Abstraction
rxn: CCCCC=O(120) + CCCCCO[O](103) <=> CCCC=C[O](187) + CCCCCOO(105) origin: H_Abstraction
rxn: [CH2]CCCC=O(188) + CCCCCOO(105) <=> CCCCC=O(120) + CCCCCO[O](103) origin: H_Abstraction
rxn: CCCC[C]=O(189) + CCCCCOO(105) <=> CCCCC=O(120) + CCCCCO[O](103) origin: H_Abstraction
rxn: CCCC[CH]O(147) + CC(CC(C)OO)O[O](104) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: CCCC[CH]O(147) + C[C](CC(C)OO)OO(134) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: CCCCC[O](128) + C[C](CC(C)OO)OO(134) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: CCCC[CH]O(147) + CC([CH]C(C)OO)OO(110) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: CCCCC[O](128) + CC([CH]C(C)OO)OO(110) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: CCCC[CH]O(147) + [CH2]C(CC(C)OO)OO(111) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: CCCCC[O](128) + [CH2]C(CC(C)OO)OO(111) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126) origin: Disproportionation
rxn: C[CH]CCCO(150) + CC(CC(C)OO)OO(126) <=> CC(CC(C)OO)O[O](104) + CCCCCO(130) origin: H_Abstraction
rxn: C[CH]CCCO(150) + CC(CC(C)OO)OO(126) <=> C[C](CC(C)OO)OO(134) + CCCCCO(130) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(110) + CCCCCO(130) <=> C[CH]CCCO(150) + CC(CC(C)OO)OO(126) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(111) + CCCCCO(130) <=> C[CH]CCCO(150) + CC(CC(C)OO)OO(126) origin: H_Abstraction
rxn: CCCC[CH]O(147) + CCCCCO[O](103) <=> CCCCC=O(120) + CCCCCOO(105) origin: Disproportionation
rxn: CCCC[CH]O(147) + CC[CH]CCOO(122) <=> CCCCC=O(120) + CCCCCOO(105) origin: Disproportionation
rxn: CCCCC[O](128) + CC[CH]CCOO(122) <=> CCCCC=O(120) + CCCCCOO(105) origin: Disproportionation
rxn: CCCC[CH]O(147) + CCC[CH]COO(121) <=> CCCCC=O(120) + CCCCCOO(105) origin: Disproportionation
rxn: CCCCC[O](128) + CCC[CH]COO(121) <=> CCCCC=O(120) + CCCCCOO(105) origin: Disproportionation
rxn: CCCC[CH]O(147) + C[CH]CCCOO(123) <=> CCCCC=O(120) + CCCCCOO(105) origin: Disproportionation
rxn: CCCCC[O](128) + C[CH]CCCOO(123) <=> CCCCC=O(120) + CCCCCOO(105) origin: Disproportionation
rxn: CCCC[CH]O(147) + CCCC[CH]OO(138) <=> CCCCC=O(120) + CCCCCOO(105) origin: Disproportionation
rxn: CCCCC[O](128) + CCCC[CH]OO(138) <=> CCCCC=O(120) + CCCCCOO(105) origin: Disproportionation
rxn: CCCC[CH]O(147) + [CH2]CCCCOO(124) <=> CCCCC=O(120) + CCCCCOO(105) origin: Disproportionation
rxn: CCCCC[O](128) + [CH2]CCCCOO(124) <=> CCCCC=O(120) + CCCCCOO(105) origin: Disproportionation
rxn: C[CH]CCCO(150) + CCCCCOO(105) <=> CCCCCO[O](103) + CCCCCO(130) origin: H_Abstraction
rxn: CC[CH]CCOO(122) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105) origin: H_Abstraction
rxn: CCC[CH]COO(121) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105) origin: H_Abstraction
rxn: C[CH]CCCOO(123) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105) origin: H_Abstraction
rxn: CCCC[CH]OO(138) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105) origin: H_Abstraction
rxn: [CH2]CCCCOO(124) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105) origin: H_Abstraction
rxn: [O]O(13) + CCCC[CH]O(147) <=> OO(21) + CCCCC=O(120) origin: Disproportionation
rxn: OO(21) + C[CH]CCCO(150) <=> [O]O(13) + CCCCCO(130) origin: H_Abstraction
rxn: CCCO[O](30) + CCCC[CH]O(147) <=> CCCOO(35) + CCCCC=O(120) origin: Disproportionation
rxn: C[CH]COO(69) + CCCC[CH]O(147) <=> CCCOO(35) + CCCCC=O(120) origin: Disproportionation
rxn: C[CH]COO(69) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120) origin: Disproportionation
rxn: CC[CH]OO(100) + CCCC[CH]O(147) <=> CCCOO(35) + CCCCC=O(120) origin: Disproportionation
rxn: CC[CH]OO(100) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120) origin: Disproportionation
rxn: [CH2]CCOO(70) + CCCC[CH]O(147) <=> CCCOO(35) + CCCCC=O(120) origin: Disproportionation
rxn: CCCOO(35) + C[CH]CCCO(150) <=> CCCO[O](30) + CCCCCO(130) origin: H_Abstraction
rxn: C[CH]COO(69) + CCCCCO(130) <=> CCCOO(35) + C[CH]CCCO(150) origin: H_Abstraction
rxn: CC[CH]OO(100) + CCCCCO(130) <=> CCCOO(35) + C[CH]CCCO(150) origin: H_Abstraction
rxn: [CH2]CCOO(70) + CCCCCO(130) <=> CCCOO(35) + C[CH]CCCO(150) origin: H_Abstraction
rxn: CCCCC=O(120) + CCCCC[O](128) <=> CC[CH]CC=O(184) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC=O(120) + CCCCC[O](128) <=> C[CH]CCC=O(186) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC=O(120) + CCCCC[O](128) <=> CCCC=C[O](187) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC=O(120) + CCCCC[O](128) <=> [CH2]CCCC=O(188) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCC=O(120) + CCCCC[O](128) <=> CCCC[C]=O(189) + CCCCCO(130) origin: H_Abstraction
rxn: [OH](22) + CCCC[CH]O(147) <=> O(62) + CCCCC=O(120) origin: Disproportionation
rxn: [OH](22) + CCCCCO(130) <=> O(62) + C[CH]CCCO(150) origin: H_Abstraction
rxn: C=C[O](168) + CCCC[CH]O(147) <=> CC=O(72) + CCCCC=O(120) origin: Disproportionation
rxn: C=C[O](168) + CCCCC[O](128) <=> CC=O(72) + CCCCC=O(120) origin: Disproportionation
rxn: C[C]=O(169) + CCCC[CH]O(147) <=> CC=O(72) + CCCCC=O(120) origin: Disproportionation
rxn: C[C]=O(169) + CCCCC[O](128) <=> CC=O(72) + CCCCC=O(120) origin: Disproportionation
rxn: C[CH]O(170) + CC[CH]CC=O(184) <=> CC=O(72) + CCCCC=O(120) origin: Disproportionation
rxn: C[CH]O(170) + C[CH]CCC=O(186) <=> CC=O(72) + CCCCC=O(120) origin: Disproportionation
rxn: C[CH]O(170) + CCCC=C[O](187) <=> CC=O(72) + CCCCC=O(120) origin: Disproportionation
rxn: C[CH]O(170) + [CH2]CCCC=O(188) <=> CC=O(72) + CCCCC=O(120) origin: Disproportionation
rxn: C[CH]O(170) + CCCC[C]=O(189) <=> CC=O(72) + CCCCC=O(120) origin: Disproportionation
rxn: CC[O](85) + CC[CH]CC=O(184) <=> CC=O(72) + CCCCC=O(120) origin: Disproportionation
rxn: CC[O](85) + C[CH]CCC=O(186) <=> CC=O(72) + CCCCC=O(120) origin: Disproportionation
rxn: CC[O](85) + CCCC=C[O](187) <=> CC=O(72) + CCCCC=O(120) origin: Disproportionation
rxn: CC[O](85) + [CH2]CCCC=O(188) <=> CC=O(72) + CCCCC=O(120) origin: Disproportionation
rxn: CC[O](85) + CCCC[C]=O(189) <=> CC=O(72) + CCCCC=O(120) origin: Disproportionation
rxn: CC=O(72) + C[CH]CCCO(150) <=> C=C[O](168) + CCCCCO(130) origin: H_Abstraction
rxn: CC=O(72) + C[CH]CCCO(150) <=> C[C]=O(169) + CCCCCO(130) origin: H_Abstraction
rxn: CC[CH]CC=O(184) + CCCC[CH]O(147) <=> CCCCC=O(120) + CCCCC=O(120) origin: Disproportionation
rxn: CC[CH]CC=O(184) + CCCCC[O](128) <=> CCCCC=O(120) + CCCCC=O(120) origin: Disproportionation
rxn: C[CH]CCC=O(186) + CCCC[CH]O(147) <=> CCCCC=O(120) + CCCCC=O(120) origin: Disproportionation
rxn: C[CH]CCC=O(186) + CCCCC[O](128) <=> CCCCC=O(120) + CCCCC=O(120) origin: Disproportionation
rxn: CCCC=C[O](187) + CCCC[CH]O(147) <=> CCCCC=O(120) + CCCCC=O(120) origin: Disproportionation
rxn: CCCC=C[O](187) + CCCCC[O](128) <=> CCCCC=O(120) + CCCCC=O(120) origin: Disproportionation
rxn: [CH2]CCCC=O(188) + CCCC[CH]O(147) <=> CCCCC=O(120) + CCCCC=O(120) origin: Disproportionation
rxn: [CH2]CCCC=O(188) + CCCCC[O](128) <=> CCCCC=O(120) + CCCCC=O(120) origin: Disproportionation
rxn: CCCC[C]=O(189) + CCCC[CH]O(147) <=> CCCCC=O(120) + CCCCC=O(120) origin: Disproportionation
rxn: CCCC[C]=O(189) + CCCCC[O](128) <=> CCCCC=O(120) + CCCCC=O(120) origin: Disproportionation
rxn: CC[CH]CC=O(184) + CCCCCO(130) <=> CCCCC=O(120) + C[CH]CCCO(150) origin: H_Abstraction
rxn: C[CH]CCC=O(186) + CCCCCO(130) <=> CCCCC=O(120) + C[CH]CCCO(150) origin: H_Abstraction
rxn: CCCCC=O(120) + C[CH]CCCO(150) <=> CCCC=C[O](187) + CCCCCO(130) origin: H_Abstraction
rxn: [CH2]CCCC=O(188) + CCCCCO(130) <=> CCCCC=O(120) + C[CH]CCCO(150) origin: H_Abstraction
rxn: CCCCC=O(120) + C[CH]CCCO(150) <=> CCCC[C]=O(189) + CCCCCO(130) origin: H_Abstraction
rxn: CCCCCO[O](103) + CCCC(C)OO[O](67) <=> oxygen(1) + CCCCC=O(120) + CCCC(C)OO(24) origin: Peroxyl_Termination
rxn: CCCCCO[O](103) + CCC(CC)OO[O](66) <=> oxygen(1) + CCCCC=O(120) + CCC(CC)OO(36) origin: Peroxyl_Termination
rxn: CCCCCO[O](103) + CCCCCOO[O](131) <=> oxygen(1) + CCCCC=O(120) + CCCCCOO(105) origin: Peroxyl_Termination
rxn: [O]OO(180) + CCCCCO[O](103) <=> oxygen(1) + OO(21) + CCCCC=O(120) origin: Peroxyl_Termination
rxn: CCCOO[O](92) + CCCCCO[O](103) <=> oxygen(1) + CCCOO(35) + CCCCC=O(120) origin: Peroxyl_Termination
The tested model has 640 reactions that the original model does not have. ❌
rxn: oxygen(1) + C[CH]CCCOO(60) <=> CC(CCCOO)O[O](108) origin: R_Recombination
rxn: CC[CH]CC(7) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2) origin: H_Abstraction
rxn: [O]O(13) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CCC(CC)O[O](36) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCC(CC)OO(39) origin: H_Abstraction
rxn: CCCC(C)O[O](20) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH]CC(C)OO(33) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCCCO[O](35) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38) origin: H_Abstraction
rxn: C[CH]CCCOO(60) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38) origin: H_Abstraction
rxn: CC(CCCOO)O[O](108) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CC(CCCOO)O[O](108) <=> CC(C[CH]COO)OO(118) origin: intra_H_migration
rxn: [O]O(13) + C[CH]CCCOO(60) <=> CC(CCCOO)OO(121) origin: R_Recombination
rxn: [O]O(13) + CC(C[CH]COO)OO(118) <=> oxygen(1) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CC(C[CH]COO)OO(118) + pentane(2) <=> CC[CH]CC(7) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CC(C[CH]COO)OO(118) + pentane(2) <=> C[CH]CCC(11) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(C[CH]COO)OO(118) + pentane(2) origin: H_Abstraction
rxn: OO(21) + CC(CCCOO)O[O](108) <=> [O]O(13) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: OO(21) + CC(C[CH]COO)OO(118) <=> [O]O(13) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: C[CH]CCC(11) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CC[CH]CC(7) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CC[CH]CC(7) + CC(C[CH]COO)OO(118) <=> CC=CCC(16) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CC(C[CH]COO)OO(118) + CCCCCOO(38) <=> CCCCCO[O](35) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CC(C[CH]COO)OO(118) + CCC(CC)OO(39) <=> CCC(CC)O[O](36) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CC(C[CH]COO)OO(118) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(33) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CC(C[CH]COO)OO(118) + CCCCCOO(38) <=> C[CH]CCCODumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines: Original model has 37 species. Test model has 37 species. ✅ Original model has 216 reactions. Test model has 241 reactions. ❌ The original model has 8 species that the tested model does not have. ❌ spc: C[CH2](6) spc: [CH2]CCC(9) spc: C=CCCC(17) spc: CCO[O](29) spc: CCOO(34) spc: CCCCC=O(120) spc: CCCCC[O](128) spc: C[CH]CCCO(150) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: C[CH]CCCOO(60) spc: CC(CCCOO)O[O](108) spc: CC(C[CH]COO)OO(118) spc: CC(CCCOO)OO(121) spc: [CH2]CCC(C)O(151) spc: CCC(170) spc: CCC[O](188) The original model has 76 reactions that the tested model does not have. ❌ rxn: CCH2 + [CH2]CC(5) <=> pentane(2) origin: R_Recombination rxn: CCOO <=> oxygen(1) + CCH2 origin: R_Recombination rxn: oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + C=CCCC(17) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: CCCC(C)OO <=> [O]O(13) + C=CCCC(17) origin: HO2_Elimination_from_PeroxyRadical rxn: oxygen(1) + [CH2]CCCC(12) <=> [O]O(13) + C=CCCC(17) origin: Disproportionation rxn: CCCCCOO <=> [O]O(13) + C=CCCC(17) origin: HO2_Elimination_from_PeroxyRadical rxn: CC[CH]CC(7) + [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) + [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) + CCCC(C)OO <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation rxn: C[CH]CCC(11) + CCCC(C)OO <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation rxn: [CH2]CCCC(12) + C[CH]CC(C)OO(57) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CC(C)OO(57) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation rxn: [CH2]CCCC(12) + CCC(CC)OO <=> C=CCCC(17) + CCC(CC)OO(36) origin: Disproportionation rxn: C[CH]CCC(11) + CCC(CC)OO <=> C=CCCC(17) + CCC(CC)OO(36) origin: Disproportionation rxn: [O]O(13) + CCH2 <=> CCOO(34) origin: R_Recombination rxn: CCOO(34) + CC[CH]CC(7) <=> CCOO + pentane(2) origin: H_Abstraction rxn: CCOO(34) + C[CH]CCC(11) <=> CCOO + pentane(2) origin: H_Abstraction rxn: CCOO(34) + [CH2]CCCC(12) <=> CCOO + pentane(2) origin: H_Abstraction rxn: [O]O(13) + CCOO <=> oxygen(1) + CCOO(34) origin: H_Abstraction rxn: CCOO(34) + CCCC(C)OO <=> CCOO + CCCC(C)OO(24) origin: H_Abstraction rxn: CCOO(34) + C[CH]CC(C)OO(57) <=> CCOO + CCCC(C)OO(24) origin: H_Abstraction rxn: CCOO(34) + CCC(CC)OO <=> CCOO + CCC(CC)OO(36) origin: H_Abstraction rxn: CCOO + C[CH]CCC(11) <=> CCOO(34) + CC=CCC(16) origin: Disproportionation rxn: CCOO + CC[CH]CC(7) <=> CCOO(34) + CC=CCC(16) origin: Disproportionation rxn: [CH2]CCCC(12) + CC(CC(C)OO)OO <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation rxn: C[CH]CCC(11) + CC(CC(C)OO)OO <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation rxn: CCOO + [CH2]CCCC(12) <=> CCOO(34) + C=CCCC(17) origin: Disproportionation rxn: CCOO + C[CH]CCC(11) <=> CCOO(34) + C=CCCC(17) origin: Disproportionation rxn: [CH2]CCCC(12) + CCCCCOO <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation rxn: C[CH]CCC(11) + CCCCCOO <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation rxn: CCH2 + [CH2]CCOO(70) <=> CCCCCOO(105) origin: R_Recombination rxn: [O]O(13) + C[CH]CCC(11) <=> OO(21) + C=CCCC(17) origin: Disproportionation rxn: [O]O(13) + [CH2]CCCC(12) <=> OO(21) + C=CCCC(17) origin: Disproportionation rxn: OO(21) + CCOO <=> [O]O(13) + CCOO(34) origin: H_Abstraction rxn: CCOO + CCCOO(35) <=> CCOO(34) + CCCOO origin: H_Abstraction rxn: [O]O(13) + CCCCCOO <=> oxygen(1) + OH + CCCCCO origin: Peroxyl_Disproportionation rxn: OH + CCCCCO <=> CCCCCOO(105) origin: R_Recombination rxn: CCCCCOO + CCCCCOO <=> oxygen(1) + CCCCCO + CCCCCO origin: Peroxyl_Disproportionation rxn: CCCC(C)OO + CCCCCOO <=> oxygen(1) + CCCC(C)O + CCCCCO origin: Peroxyl_Disproportionation rxn: CCOO(34) + CCCC(C)OO(24) <=> O(62) + CCOO + CCCC(C)O origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCC(C)OO(24) + CCCCCOO(105) <=> O(62) + CCCCCO + CCCC(C)OO origin: Bimolec_Hydroperoxide_Decomposition rxn: CCC(CC)OO(36) + CCCCCOO(105) <=> O(62) + CCCCCO + CCC(CC)OO origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCCCOO(105) + CC(CC(C)OO)OO(126) <=> O(62) + CCCCCO + CC(CC(C)OO)OO origin: Bimolec_Hydroperoxide_Decomposition rxn: CCOO(34) + CCCCCOO(105) <=> O(62) + CCOO + CCCCCO origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCCCOO(105) + CCCCCOO(105) <=> O(62) + CCCCCO + CCCCCOO origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(21) + CCOO(34) <=> OH + O(62) + CCOO origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(21) + CCCCCOO(105) <=> [O]O(13) + O(62) + CCCCCO origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCOO(35) + CCCCCOO(105) <=> O(62) + CCCOO + CCCCCO origin: Bimolec_Hydroperoxide_Decomposition rxn: CCOO <=> OH + CC=O(72) origin: intra_H_migration rxn: [O]O(13) + CCOO <=> oxygen(1) + O(62) + CC=O(72) origin: Peroxyl_Termination rxn: CCCOO + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation rxn: [CH2]CCOO(70) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation rxn: CCCOO + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation rxn: [CH2]CCOO(70) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation rxn: OH + [CH2]CCCC(12) <=> O(62) + C=CCCC(17) origin: Disproportionation rxn: OH + C[CH]CCC(11) <=> O(62) + C=CCCC(17) origin: Disproportionation rxn: CCCCCOO <=> OH + CCCCC=O(120) origin: intra_H_migration rxn: [O]O(13) + CCCCCOO <=> oxygen(1) + O(62) + CCCCC=O(120) origin: Peroxyl_Termination rxn: oxygen(1) + CCCCCO <=> [O]O(13) + CCCCC=O(120) origin: Disproportionation rxn: [O]O(13) + CCCCCO <=> OO(21) + CCCCC=O(120) origin: Disproportionation rxn: C[CH]CCC(11) + CCCCCO <=> CCCCC=O(120) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + CCCCCO <=> CCCCC=O(120) + pentane(2) origin: Disproportionation rxn: CCCCCO + CCC(CC)OO <=> CCCCC=O(120) + CCC(CC)OO(36) origin: Disproportionation rxn: CCCCCO + CCCC(C)OO <=> CCCCC=O(120) + CCCC(C)OO(24) origin: Disproportionation rxn: CCCCCO + CC(CC(C)OO)OO <=> CCCCC=O(120) + CC(CC(C)OO)OO(126) origin: Disproportionation rxn: CCCCCO + CCCCCOO <=> CCCCC=O(120) + CCCCCOO(105) origin: Disproportionation rxn: OH + CCCCCO <=> O(62) + CCCCC=O(120) origin: Disproportionation rxn: CCCOO + CCCCCO <=> CCCOO(35) + CCCCC=O(120) origin: Disproportionation rxn: [CH2]CCCC(12) + CCCCCO <=> CCCCC=O(120) + pentane(2) origin: Disproportionation rxn: CCCCCO + C[CH]CC(C)OO(57) <=> CCCCC=O(120) + CCCC(C)OO(24) origin: Disproportionation rxn: CCCCCO <=> C[CH]CCCO(150) origin: intra_H_migration rxn: [CH2]CCOO(70) + CCCCCO <=> CCCOO(35) + CCCCC=O(120)` origin: Disproportionation
The tested model has 101 reactions that the original model does not have. ❌

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): 00:00:01:26
Reference: Memory used: 2910.54 MB
Current: Memory used: 2903.13 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

Non-identical kinetics! ❌
original:
rxn: OH(5) + H2CNH(61) <=> [CH2]NO(95) origin: R_Addition_MultipleBond
tested:
rxn: OH(5) + H2CNH(61) <=> [CH2]NO(95) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	1.10	2.31	2.86	3.10	3.18	3.05	2.47	1.87
k(T):	-3.31	-0.68	0.84	1.82	2.96	3.59	4.30	4.56

kinetics: Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
Identical kinetics comments:
kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri]
Euclidian distance = 2.0
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: CH3(17) + H2CNH(61) <=> [CH2]NC(97) origin: R_Addition_MultipleBond
tested:
rxn: CH3(17) + H2CNH(61) <=> [CH2]NC(99) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	1.10	2.31	2.86	3.10	3.18	3.05	2.47	1.87
k(T):	-3.31	-0.68	0.84	1.82	2.96	3.59	4.30	4.56

kinetics: Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
Identical kinetics comments:
kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH]
Euclidian distance = 3.0
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: NH2(41) + H2CNH(61) <=> [CH2]NN(99) origin: R_Addition_MultipleBond
tested:
rxn: NH2(41) + H2CNH(61) <=> [CH2]NN(97) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	1.10	2.31	2.86	3.10	3.18	3.05	2.47	1.87
k(T):	-3.31	-0.68	0.84	1.82	2.96	3.59	4.30	4.56

kinetics: Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""")
Identical kinetics comments:
kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J]
Euclidian distance = 4.0
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: CH2O(18) + CH3(17) <=> [CH2]OC(107) origin: R_Addition_MultipleBond
tested:
rxn: CH2O(18) + CH3(17) <=> [CH2]OC(108) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-0.44	1.23	2.29	3.03	4.04	4.71	5.73	6.35
k(T):	-34.56	-23.98	-17.61	-13.35	-8.00	-4.78	-0.43	1.77

kinetics: Arrhenius(A=(5166.39,'cm^3/(mol*s)'), n=2.854, Ea=(7.163,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(1.5232e+11,'cm^3/(mol*s)'), n=0.87, Ea=(57.519,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH]
Euclidian distance = 3.0
family: R_Addition_MultipleBond
kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH]
Euclidian distance = 1.0
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: O(4) + HNO(48) <=> HNOO(47) origin: R_Addition_MultipleBond
tested:
rxn: O(4) + HNO(48) <=> HNOO(47) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	0.87	2.42	3.40	4.08	4.98	5.57	6.45	6.96
k(T):	2.54	3.81	4.61	5.17	5.92	6.41	7.15	7.60

kinetics: Arrhenius(A=(1.16997e+07,'cm^3/(mol*s)'), n=2.021, Ea=(7.142,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(8.69342e+07,'cm^3/(mol*s)'), n=1.9, Ea=(5.633,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")
Identical kinetics comments:
kinetics: Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet]
Euclidian distance = 2.8284271247461903
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: OH(5) + HNO(48) <=> HONHO(74) origin: R_Addition_MultipleBond
tested:
rxn: OH(5) + HNO(48) <=> HONHO(74) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	0.97	2.24	2.83	3.11	3.24	3.14	2.64	2.09
k(T):	-2.30	0.02	1.33	2.14	3.06	3.53	3.97	4.05

kinetics: Arrhenius(A=(9.88497e+35,'cm^3/(mol*s)'), n=-8.04, Ea=(12.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(3.03049e+24,'cm^3/(mol*s)'), n=-3.863, Ea=(15.393,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")
Identical kinetics comments:
kinetics: Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri]
Euclidian distance = 2.8284271247461903
family: R_Addition_MultipleBond

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): 00:00:02:24
Current: Execution time (DD:HH:MM:SS): 00:00:02:27
Reference: Memory used: 2768.79 MB
Current: Memory used: 2767.10 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 Failed Edge Comparison ❌

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

Non-identical kinetics! ❌
original:
rxn: CO2(13) + CH3(19) <=> CO[C]=O(82) origin: R_Addition_MultipleBond
tested:
rxn: CO2(13) + CH3(19) <=> CO[C]=O(82) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-12.00	-7.52	-4.78	-2.91	-0.52	0.98	3.09	4.24
k(T):	-34.24	-23.66	-17.30	-13.04	-7.69	-4.47	-0.13	2.08

kinetics: Arrhenius(A=(22935.3,'cm^3/(mol*s)'), n=2.538, Ea=(22.857,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
kinetics: Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction.
kinetics: Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: CH2O(18) + CH3(19) <=> [CH2]OC(86) origin: R_Addition_MultipleBond
tested:
rxn: CH2O(18) + CH3(19) <=> [CH2]OC(86) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-0.44	1.23	2.29	3.03	4.04	4.71	5.73	6.35
k(T):	-34.55	-23.96	-17.60	-13.34	-8.00	-4.77	-0.43	1.78

kinetics: Arrhenius(A=(5169.11,'cm^3/(mol*s)'), n=2.854, Ea=(7.163,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH]
Euclidian distance = 3.0
family: R_Addition_MultipleBond
kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH]
Euclidian distance = 1.0
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: CH3(19) + CH2CO(25) <=> C=[C]OC(89) origin: R_Addition_MultipleBond
tested:
rxn: CH3(19) + CH2CO(25) <=> C=[C]OC(89) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-1.21	0.50	1.58	2.33	3.34	4.01	5.01	5.60
k(T):	-34.55	-23.96	-17.60	-13.34	-8.00	-4.77	-0.43	1.78

kinetics: Arrhenius(A=(11467.7,'cm^3/(mol*s)'), n=2.538, Ea=(7.626,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
kinetics: Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH]
Euclidian distance = 2.0
family: R_Addition_MultipleBond
kinetics: Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH]
Euclidian distance = 1.0
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: CH3(19) + CH3CHO(35) <=> C[CH]OC(92) origin: R_Addition_MultipleBond
tested:
rxn: CH3(19) + CH3CHO(35) <=> C[CH]OC(92) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	0.80	2.53	3.60	4.34	5.29	5.90	6.77	7.25
k(T):	-34.55	-23.96	-17.60	-13.34	-8.00	-4.77	-0.43	1.78

kinetics: Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(8.577,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
kinetics: Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CsJ-HHH]
Euclidian distance = 3.0
family: R_Addition_MultipleBond
kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-CsH;CsJ-HHH]
Euclidian distance = 2.0
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: OH(5) + CH2O(18) <=> [CH2]OO(71) origin: R_Addition_MultipleBond
tested:
rxn: OH(5) + CH2O(18) <=> [CH2]OO(71) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-19.98	-13.28	-9.19	-6.42	-2.88	-0.68	2.40	4.05
k(T):	-18.71	-12.02	-7.94	-5.17	-1.63	0.57	3.64	5.29

kinetics: Arrhenius(A=(2330,'cm^3/(mol*s)'), n=3.17, Ea=(34.588,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(52242.9,'cm^3/(mol*s)'), n=3.136, Ea=(34.588,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.""")
Identical kinetics comments:
kinetics: Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri]
Euclidian distance = 2.0
family: R_Addition_MultipleBond
Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: HCO(14) + CH2O(18) <=> [CH2]OC=O(123) origin: R_Addition_MultipleBond
tested:
rxn: HCO(14) + CH2O(18) <=> [CH2]OC=O(123) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-5.15	-2.30	-0.55	0.64	2.16	3.11	4.45	5.18
k(T):	-34.55	-23.96	-17.60	-13.34	-8.00	-4.77	-0.43	1.78

kinetics: Arrhenius(A=(3.48081e+07,'cm^3/(mol*s)'), n=1.585, Ea=(14.575,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond""")
kinetics: Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad]
Euclidian distance = 3.0
family: R_Addition_MultipleBond
kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_pri_rad]
Euclidian distance = 2.23606797749979
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: HCO(14) + CH3CHO(35) <=> C[CH]OC=O(128) origin: R_Addition_MultipleBond
tested:
rxn: HCO(14) + CH3CHO(35) <=> C[CH]OC=O(128) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	0.80	2.53	3.60	4.34	5.29	5.90	6.77	7.25
k(T):	-34.55	-23.96	-17.60	-13.34	-8.00	-4.77	-0.43	1.78

kinetics: Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(8.577,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")
kinetics: Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad]
Euclidian distance = 3.0
family: R_Addition_MultipleBond
kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-CsH;CO_pri_rad]
Euclidian distance = 2.8284271247461903
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: CH2O(18) + CH3CO(33) <=> [CH2]OC(C)=O(132) origin: R_Addition_MultipleBond
tested:
rxn: CH2O(18) + CH3CO(33) <=> [CH2]OC(C)=O(132) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-10.64	-6.55	-4.10	-2.46	-0.42	0.81	2.45	3.26
k(T):	-34.55	-23.96	-17.60	-13.34	-8.00	-4.77	-0.43	1.78

kinetics: Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond""")
kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/NonDe]
Euclidian distance = 3.605551275463989
family: R_Addition_MultipleBond
kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_rad/NonDe]
Euclidian distance = 3.1622776601683795
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: CH2O(18) + CH2CHO(34) <=> [CH2]OOC=C(136) origin: R_Addition_MultipleBond
tested:
rxn: CH2O(18) + CH2CHO(34) <=> [CH2]OOC=C(136) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-40.87	-29.38	-22.48	-17.88	-12.13	-8.68	-4.08	-1.78
k(T):	-42.32	-30.58	-23.49	-18.74	-12.74	-9.10	-4.16	-1.61

kinetics: Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(63.125,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(60255.3,'cm^3/(mol*s)'), n=1.971, Ea=(63.125,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.""")
Identical kinetics comments:
kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe]
Euclidian distance = 3.0
family: R_Addition_MultipleBond
Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: CH2O(18) + C2H5(29) <=> [CH2]OCC(146) origin: R_Addition_MultipleBond
tested:
rxn: CH2O(18) + C2H5(29) <=> [CH2]OCC(146) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	0.09	1.54	2.47	3.13	4.03	4.63	5.57	6.14
k(T):	-34.55	-23.96	-17.60	-13.34	-8.00	-4.77	-0.43	1.78

kinetics: Arrhenius(A=(2336.15,'cm^3/(mol*s)'), n=2.856, Ea=(5.973,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")
kinetics: Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH]
Euclidian distance = 3.0
family: R_Addition_MultipleBond
kinetics: Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-HH;CsJ-CsHH]
Euclidian distance = 1.4142135623730951
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: CO2(13) + C2H5(29) <=> CCO[C]=O(164) origin: R_Addition_MultipleBond
tested:
rxn: CO2(13) + C2H5(29) <=> CCO[C]=O(164) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-10.67	-6.69	-4.25	-2.59	-0.44	0.91	2.82	3.87
k(T):	-34.24	-23.66	-17.30	-13.04	-7.69	-4.47	-0.13	2.08

kinetics: Arrhenius(A=(4684.62,'cm^3/(mol*s)'), n=2.542, Ea=(20.094,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 80.0 to 84.1 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
kinetics: Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 80.0 to 84.1 kJ/mol to match endothermicity of reaction.
kinetics: Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-CsHH]
Euclidian distance = 2.23606797749979
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: O=COO(177) + CH3(19) <=> OH(5) + COC=O(194) origin: R_Addition_MultipleBond
tested:
rxn: O=COO(177) + CH3(19) <=> OH(5) + COC=O(194) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-0.21	1.52	2.59	3.34	4.32	4.95	5.89	6.43
k(T):	-34.55	-23.96	-17.60	-13.34	-8.00	-4.77	-0.43	1.78

kinetics: Arrhenius(A=(6.77279e+06,'cm^3/(mol*s)'), n=1.964, Ea=(8.101,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH]
Euclidian distance = 3.0
family: R_Addition_MultipleBond
kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-NdH;CsJ-HHH]
Euclidian distance = 1.0
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: O=COO(177) + C2H5(29) <=> OH(5) + CCOC=O(197) origin: R_Addition_MultipleBond
tested:
rxn: O=COO(177) + C2H5(29) <=> OH(5) + CCOC=O(197) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	0.32	1.83	2.77	3.43	4.31	4.87	5.72	6.22
k(T):	-34.55	-23.96	-17.60	-13.34	-8.00	-4.77	-0.43	1.78

kinetics: Arrhenius(A=(3.06092e+06,'cm^3/(mol*s)'), n=1.966, Ea=(6.912,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""")
kinetics: Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH]
Euclidian distance = 3.0
family: R_Addition_MultipleBond
kinetics: Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-NdH;CsJ-CsHH]
Euclidian distance = 1.4142135623730951
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: O=COO(177) + CH3CO(33) <=> OH(5) + CC(=O)OC=O(199) origin: R_Addition_MultipleBond
tested:
rxn: O=COO(177) + CH3CO(33) <=> OH(5) + CC(=O)OC=O(199) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-10.64	-6.55	-4.10	-2.46	-0.42	0.81	2.45	3.26
k(T):	-34.55	-23.96	-17.60	-13.34	-8.00	-4.77	-0.43	1.78

kinetics: Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond""")
kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/NonDe]
Euclidian distance = 3.605551275463989
family: R_Addition_MultipleBond
kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-NdH;CO_rad/NonDe]
Euclidian distance = 3.1622776601683795
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: CO2(13) + HCO(14) <=> O=[C]OC=O(206) origin: R_Addition_MultipleBond
tested:
rxn: CO2(13) + HCO(14) <=> O=[C]OC=O(206) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-10.34	-6.25	-3.80	-2.16	-0.12	1.11	2.75	3.56
k(T):	-34.24	-23.66	-17.30	-13.04	-7.69	-4.47	-0.13	2.08

kinetics: Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
kinetics: Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
kinetics: Estimated using template [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_pri_rad]
Euclidian distance = 2.8284271247461903
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: CO2(13) + CH3CO(33) <=> CC(=O)O[C]=O(208) origin: R_Addition_MultipleBond
tested:
rxn: CO2(13) + CH3CO(33) <=> CC(=O)O[C]=O(208) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-10.34	-6.25	-3.80	-2.16	-0.12	1.11	2.75	3.56
k(T):	-22.29	-14.96	-10.55	-7.60	-3.91	-1.68	1.31	2.82

kinetics: Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(5.69722e+11,'cm^3/(mol*s)'), n=0.434, Ea=(39.976,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_rad] + [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/NonDe]
Euclidian distance = 3.605551275463989
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
kinetics: Estimated using average of templates [R_R;CO_rad] + [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_rad/NonDe]
Euclidian distance = 3.605551275463989
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: CO2(13) + CH2CHO(34) <=> C=COO[C]=O(212) origin: R_Addition_MultipleBond
tested:
rxn: CO2(13) + CH2CHO(34) <=> C=COO[C]=O(212) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-50.52	-36.53	-28.14	-22.55	-15.56	-11.36	-5.77	-2.97
k(T):	-51.97	-37.74	-29.16	-23.41	-16.17	-11.79	-5.85	-2.80

kinetics: Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(76.78,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(76.78,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.""")
Identical kinetics comments:
kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: CO2(13) + CH2CHO(34) <=> C=COC([O])=O(213) origin: R_Addition_MultipleBond
tested:
rxn: CO2(13) + CH2CHO(34) <=> C=COC([O])=O(213) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-13.86	-9.12	-6.27	-4.38	-2.00	-0.58	1.32	2.27
k(T):	-15.32	-10.33	-7.29	-5.23	-2.61	-1.00	1.24	2.44

kinetics: Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(26.052,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(60255.3,'cm^3/(mol*s)'), n=1.971, Ea=(26.052,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.""")
Identical kinetics comments:
kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe]
Euclidian distance = 2.0
family: R_Addition_MultipleBond
Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: CO2(13) + [O]C=O(56) <=> O=[C]OOC=O(214) origin: R_Addition_MultipleBond
tested:
rxn: CO2(13) + [O]C=O(56) <=> O=[C]OOC=O(214) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-17.15	-11.44	-8.01	-5.72	-2.86	-1.15	1.14	2.29
k(T):	-18.61	-12.64	-9.02	-6.58	-3.47	-1.57	1.07	2.46

kinetics: Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(31.395,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(241021,'cm^3/(mol*s)'), n=1.971, Ea=(31.395,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.""")
Identical kinetics comments:
kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 4.0
family: R_Addition_MultipleBond
Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: CO2(13) + [O]C=O(56) <=> [O]C(=O)OC=O(215) origin: R_Addition_MultipleBond
tested:
rxn: CO2(13) + [O]C=O(56) <=> [O]C(=O)OC=O(215) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-5.69	-2.92	-1.25	-0.14	1.25	2.08	3.19	3.75
k(T):	-7.15	-4.12	-2.26	-1.00	0.64	1.66	3.12	3.92

kinetics: Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(15.25,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 60.1 to 63.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(15.25,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 58.3 to 63.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 60.1 to 63.8 kJ/mol to match endothermicity of reaction.
kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 58.3 to 63.8 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2O(18) <=> [CH2]OOC=O(216) origin: R_Addition_MultipleBond
tested:
rxn: [O]C=O(56) + CH2O(18) <=> [CH2]OOC=O(216) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-7.51	-4.28	-2.34	-1.05	0.57	1.54	2.83	3.48
k(T):	-8.96	-5.48	-3.35	-1.91	-0.04	1.12	2.76	3.65

kinetics: Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(17.741,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(17.741,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.""")
Identical kinetics comments:
kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2CO(25) <=> C=[C]OOC=O(218) origin: R_Addition_MultipleBond
tested:
rxn: [O]C=O(56) + CH2CO(25) <=> C=[C]OOC=O(218) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-23.74	-16.45	-12.08	-9.16	-5.52	-3.33	-0.42	1.04
k(T):	-25.19	-17.66	-13.09	-10.02	-6.13	-3.75	-0.49	1.21

kinetics: Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(40.022,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(40.022,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.""")
Identical kinetics comments:
kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2CO(25) <=> O=[C]COC=O(219) origin: R_Addition_MultipleBond
tested:
rxn: [O]C=O(56) + CH2CO(25) <=> O=[C]COC=O(219) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-5.05	-2.44	-0.87	0.18	1.49	2.27	3.32	3.84
k(T):	-1.20	0.33	1.30	1.97	2.87	3.44	4.31	4.81

kinetics: Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(14.369,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(7.093,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
Identical kinetics comments:
kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2CO(25) <=> [CH2]C(=O)OC=O(220) origin: R_Addition_MultipleBond
tested:
rxn: [O]C=O(56) + CH2CO(25) <=> [CH2]C(=O)OC=O(220) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-5.05	-2.44	-0.87	0.18	1.49	2.27	3.32	3.84
k(T):	-1.20	0.33	1.30	1.97	2.87	3.44	4.31	4.81

kinetics: Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(14.369,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(7.093,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
Identical kinetics comments:
kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H4(27) <=> [CH2]COC=O(221) origin: R_Addition_MultipleBond
tested:
rxn: [O]C=O(56) + C2H4(27) <=> [CH2]COC=O(221) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-3.73	-1.38	0.07	1.05	2.33	3.13	4.27	4.90
k(T):	2.95	3.41	3.77	4.07	4.54	4.91	5.59	6.08

kinetics: Arrhenius(A=(7.54719e+06,'cm^3/(mol*s)'), n=1.61, Ea=(11.8,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")
kinetics: Arrhenius(A=(0.111714,'cm^3/(mol*s)'), n=3.942, Ea=(-0.183,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 2956 used for Cds-HH_Cds-HH;O_rad/OneDe Exact match found for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")
kinetics: Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 4.0
family: R_Addition_MultipleBond
kinetics: From training reaction 2956 used for Cds-HH_Cds-HH;O_rad/OneDe
Exact match found for rate rule [Cds-HH_Cds-HH;O_rad/OneDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: R_Addition_MultipleBond

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH3CHO(35) <=> C[CH]OOC=O(222) origin: R_Addition_MultipleBond
tested:
rxn: [O]C=O(56) + CH3CHO(35) <=> C[CH]OOC=O(222) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-8.95	-5.03	-2.67	-1.08	0.93	2.14	3.80	4.65
k(T):	-9.68	-5.64	-3.17	-1.51	0.62	1.93	3.76	4.74

kinetics: Arrhenius(A=(4.5607e+10,'cm^3/(mol*s)'), n=0.695, Ea=(21.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(3.10497e+07,'cm^3/(mol*s)'), n=1.681, Ea=(21.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.""")
Identical kinetics comments:
kinetics: Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe]
Euclidian distance = 4.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: CO2(13) + CH2OH(30) <=> O=[C]OCO(231) origin: R_Addition_MultipleBond
tested:
rxn: CO2(13) + CH2OH(30) <=> O=[C]OCO(231) origin: R_Addition_MultipleBond

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-6.96	-3.91	-2.03	-0.75	0.90	1.93	3.40	4.21
k(T):	-34.24	-23.66	-17.30	-13.04	-7.69	-4.47	-0.13	2.08

kinetics: Arrhenius(A=(207386,'cm^3/(mol*s)'), n=1.993, Ea=(15.394,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 59.3 to 64.4 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
kinetics: Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 59.3 to 64.4 kJ/mol to match endothermicity of reaction.
kinetics: Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-OsHH]
Euclidian distance = 2.23606797749979
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond

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 ✅

Regression test sulfur:

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: 2877.81 MB
Current: Memory used: 2865.27 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

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): 00:00:00:36
Current: Execution time (DD:HH:MM:SS): 00:00:00:35
Reference: Memory used: 2942.17 MB
Current: Memory used: 2945.50 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): 00:00:02:26
Current: Execution time (DD:HH:MM:SS): 00:00:02:23
Reference: Memory used: 3496.43 MB
Current: Memory used: 3489.26 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. ✅

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): 00:00:06:01
Current: Execution time (DD:HH:MM:SS): 00:00:06:12
Reference: Memory used: 3411.87 MB
Current: Memory used: 3457.62 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 37 species.
Test model has 37 species. ✅
Original model has 232 reactions.
Test model has 202 reactions. ❌
The original model has 7 species that the tested model does not have. ❌
spc: CC=CCC(16)
spc: C[CH]C(CC)OO(29)
spc: CCOO
spc: CC[CH]C(C)OO(46)
spc: CCOO(72)
spc: C[CH]OCCC(128)
spc: CCC1OC1C(154)
The tested model has 7 species that the original model does not have. ❌
spc: C=CC(18)
spc: CC(=O)CC(C)OO(95)
spc: [CH2]CCC(C)O(110)
spc: C=CCC(C)O(147)
spc: CCCO
spc: CCC=O(179)
spc: C=O(191)
The original model has 88 reactions that the tested model does not have. ❌
rxn: CCO[O](36) <=> oxygen(1) + C[CH2](6) origin: R_Recombination
rxn: CCOO(72) + CC[CH]CC(7) <=> CCO[O](36) + pentane(2) origin: H_Abstraction
rxn: CCOO(72) + C[CH]CCC(11) <=> CCO[O](36) + pentane(2) origin: H_Abstraction
rxn: CCOO(72) + [CH2]CCCC(12) <=> CCO[O](36) + pentane(2) origin: H_Abstraction
rxn: CCOO(72) + CCC(CC)O[O](19) <=> CCO[O](36) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCOO(72) + CCCC(C)O[O](33) <=> CCO[O](36) + CCCC(C)OO(59) origin: H_Abstraction
rxn: [O]O(13) + C[CH2](6) <=> CCOO(72) origin: R_Recombination
rxn: [O]O(13) + CCO[O](36) <=> oxygen(1) + CCOO(72) origin: H_Abstraction
rxn: CCOO(72) + CCCC(C)OO(59) <=> O(40) + CCO[O](36) + CCCC(C)[O](62) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCO[O](36) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25) origin: Disproportionation
rxn: CCO[O](36) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25) origin: Disproportionation
rxn: [O]O(13) + CCO[O](36) <=> oxygen(1) + O(40) + CC=O(100) origin: Peroxyl_Termination
rxn: CCOO(72) + C[CH]CC(C)OO(48) <=> CCO[O](36) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CC=O(100) + [CH2]CC(5) <=> C[CH]OCCC(128) origin: R_Addition_MultipleBond
rxn: CC[CH]C(C)OO(46) <=> CCCC(C)O[O](33) origin: intra_H_migration
rxn: [O]O(13) + CC[CH]C(C)OO(46) <=> oxygen(1) + CCCC(C)OO(59) origin: H_Abstraction
rxn: OO(20) + CC[CH]C(C)OO(46) <=> [O]O(13) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CC[CH]C(C)OO(46) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CC[CH]C(C)OO(46) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CCCC(C)OO(59) origin: H_Abstraction
rxn: [CH2]CC(5) + CCCC(C)OO(59) <=> CCC(37) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: CC[CH]C(C)OO(46) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CCCOO(60) + CC[CH]C(C)OO(46) <=> CCCO[O](35) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CCOO(72) + CC[CH]C(C)OO(46) <=> CCO[O](36) + CCCC(C)OO(59) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC[CH]C(C)OO(46) <=> C=CCCC(25) + CCCC(C)OO(59) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> C=CCCC(25) + CCCC(C)OO(59) origin: Disproportionation
rxn: CC[CH]C(C)OO(46) + CCCCCOO(90) <=> CCCCCO[O](71) + CCCC(C)OO(59) origin: H_Abstraction
rxn: [OH](21) + CCCC(C)OO(59) <=> O(40) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: CC[CH]C(C)OO(46) <=> C[CH]CC(C)OO(48) origin: intra_H_migration
rxn: CC[CH]C(C)OO(46) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(48) + CCCC(C)OO(59) origin: H_Abstraction
rxn: C[CH]C(CC)OO(29) <=> CCC(CC)O[O](19) origin: intra_H_migration
rxn: [O]O(13) + C[CH]C(CC)OO(29) <=> oxygen(1) + CCC(CC)OO(23) origin: H_Abstraction
rxn: OO(20) + C[CH]C(CC)OO(29) <=> [O]O(13) + CCC(CC)OO(23) origin: H_Abstraction
rxn: C[CH]C(CC)OO(29) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(23) origin: H_Abstraction
rxn: C[CH]C(CC)OO(29) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(23) origin: H_Abstraction
rxn: C[CH]C(CC)OO(29) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CCC(CC)OO(23) origin: H_Abstraction
rxn: C[CH]C(CC)OO(29) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCCOO(60) + C[CH]C(CC)OO(29) <=> CCCO[O](35) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCOO(72) + C[CH]C(CC)OO(29) <=> CCO[O](36) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]C(CC)OO(29) <=> C=CCCC(25) + CCC(CC)OO(23) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]C(CC)OO(29) <=> C=CCCC(25) + CCC(CC)OO(23) origin: Disproportionation
rxn: C[CH]C(CC)OO(29) + CCCCCOO(90) <=> CCCCCO[O](71) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [OH](21) + CCC(CC)OO(23) <=> O(40) + C[CH]C(CC)OO(29) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC(CC)OO(23) <=> CCC(37) + C[CH]C(CC)OO(29) origin: H_Abstraction
rxn: C[CH]C(CC)OO(29) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(48) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CC[CH]C(C)OO(46) <=> [OH](21) + CCC1OC1C(154) origin: Cyclic_Ether_Formation
rxn: C[CH]C(CC)OO(29) <=> [OH](21) + CCC1OC1C(154) origin: Cyclic_Ether_Formation
rxn: oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16) origin: Disproportionation
rxn: [O]O(13) + CC[CH]CC(7) <=> OO(20) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CCC(CC)O[O](19) <=> [O]O(13) + CC=CCC(16) origin: HO2_Elimination_from_PeroxyRadical
rxn: oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16) origin: Disproportionation
rxn: CCCC(C)O[O](33) <=> [O]O(13) + CC=CCC(16) origin: HO2_Elimination_from_PeroxyRadical
rxn: [O]O(13) + C[CH]CCC(11) <=> OO(20) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCC(11) <=> 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) + CCC(CC)O[O](19) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(59) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](71) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](19) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(59) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](71) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(37) + CC=CCC(16) origin: Disproportionation
rxn: CCCO[O](35) + C[CH]CCC(11) <=> CCCOO(60) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]CC(7) <=> CCC(37) + CC=CCC(16) origin: Disproportionation
rxn: CCCO[O](35) + CC[CH]CC(7) <=> CCCOO(60) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(48) <=> CC=CCC(16) + CCCC(C)OO(59) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(48) <=> CC=CCC(16) + CCCC(C)OO(59) origin: Disproportionation
rxn: [O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(46) origin: R_Addition_MultipleBond
rxn: [O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(29) origin: R_Addition_MultipleBond
rxn: C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(59) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]C(CC)OO(29) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(59) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]C(CC)OO(29) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: C[CH]CCC(11) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[CH]CC(7) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]C(CC)OO(29) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(59) origin: H_Abstraction
rxn: OO(20) + CCOO(72) <=> [OH](21) + O(40) + CCO[O](36) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCO[O](36) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16) origin: Disproportionation
rxn: CCO[O](36) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16) origin: Disproportionation
rxn: [OH](21) + C[CH]CCC(11) <=> O(40) + CC=CCC(16) origin: Disproportionation
rxn: [OH](21) + CC[CH]CC(7) <=> O(40) + CC=CCC(16) origin: Disproportionation
The tested model has 58 reactions that the original model does not have. ❌
rxn: CC(CC(C)OO)O[O](91) <=> [OH](26) + CC(=O)CC(C)OO(95) origin: intra_H_migration
rxn: CC(CC(C)OO)O[O](91) <=> [OH](26) + 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: CCCC(C)[O](41) <=> [CH2]CCC(C)O(110) 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: [CH2]CC(5) + CC[CH]CC(7) <=> 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) + CCCC(C)O[O](20) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CC(5) + CCC(CC)O[O](21) <=> C=CC(18) + CCC(CC)OO(25) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: [CH2]CC(5) + CCCCCO[O](61) <=> C=CC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](26) + [CH2]CC(5) <=> O(42) + C=CC(18) 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) + [CH2]CC(5) <=> C=CC(18) + CCC(156) origin: Disproportionation
rxn: CCCO[O](155) <=> [O]O(13) + C=CC(18) origin: HO2_Elimination_from_PeroxyRadical
rxn: [O]O(13) + CCCO[O](155) <=> oxygen(1) + [OH](26) + CCC[O](178) origin: Peroxyl_Disproportionation
rxn: CCCO[O](155) + CCCC(C)O[O](20) <=> oxygen(1) + CCC[O](178) + CCCC(C)[O](41) origin: Peroxyl_Disproportionation
rxn: CCCO[O](155) + CCCO[O](155) <=> oxygen(1) + CCC[O](178) + CCC[O](178) origin: Peroxyl_Disproportionation
rxn: [CH2]CC(5) + CCCO[O](155) <=> C=CC(18) + CCCOO(160) origin: Disproportionation
rxn: oxygen(1) + [CH2]CCC(C)O(110) <=> [O]O(13) + C=CCC(C)O(147) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCC(C)O(110) <=> C=CCC(C)O(147) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCC(C)O(110) <=> C=CCC(C)O(147) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + [CH2]CCC(C)O(110) <=> OO(23) + C=CCC(C)O(147) origin: Disproportionation
rxn: [CH2]CCC(C)O(110) + CCCC(C)O[O](20) <=> C=CCC(C)O(147) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(110) + CCC(CC)O[O](21) <=> C=CCC(C)O(147) + CCC(CC)OO(25) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]CCC(C)O(110) <=> C=CCC(C)O(147) + pentane(2) origin: Disproportionation
rxn: [CH2]CCC(C)O(110) + CCCCCO[O](61) <=> C=CCC(C)O(147) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(110) + C[CH]CC(C)OO(34) <=> C=CCC(C)O(147) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(110) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(147) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCC(C)O(110) <=> CCC(156) + C=CCC(C)O(147) origin: Disproportionation
rxn: CCCO[O](155) + [CH2]CCC(C)O(110) <=> CCCOO(160) + C=CCC(C)O(147) origin: Disproportionation
rxn: C=CCC(C)O(147) <=> CC=O(104) + C=CC(18) origin: Retroene
rxn: [OH](26) + CCC[O](178) <=> CCCOO(160) origin: R_Recombination
rxn: CCCOO(160) + CCC(CC)OO(25) <=> O(42) + CCC[O](178) + CCC(CC)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(160) + CCCC(C)OO(24) <=> O(42) + CCC[O](178) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCOO(160) <=> [O]O(13) + O(42) + CCC[O](178) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(160) + CCCCCOO(78) <=> O(42) + CCC[O](178) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](26) + [CH2]CCC(C)O(110) <=> O(42) + C=CCC(C)O(147) origin: Disproportionation
rxn: CCCOO(160) + CC(CC(C)OO)OO(98) <=> O(42) + CCC[O](178) + CC(CC(C)OO)O[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCOO(160) + CCCOO(160) <=> O(42) + CCC[O](178) + CCCO[O](155) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + CCCO[O](155) <=> oxygen(1) + O(42) + CCC=O(179) origin: Peroxyl_Termination
rxn: oxygen(1) + CCC[O](178) <=> [O]O(13) + CCC=O(179) origin: Disproportionation
rxn: CCC[O](178) + C[CH]CCC(11) <=> CCC=O(179) + pentane(2) origin: Disproportionation
rxn: CCC[O](178) + CC[CH]CC(7) <=> CCC=O(179) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + CCC[O](178) <=> OO(23) + CCC=O(179) origin: Disproportionation
rxn: CCC[O](178) + CCCC(C)O[O](20) <=> CCC=O(179) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](178) + CCC(CC)O[O](21) <=> CCC=O(179) + CCC(CC)OO(25) origin: Disproportionation
rxn: CCC[O](178) + CCCCCO[O](61) <=> CCC=O(179) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[O](178) + CC(CC(C)OO)O[O](91) <=> CCC=O(179) + 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](178) origin: R_Addition_MultipleBond
rxn: CCC[O](178) + [CH2]CCCC(12) <=> CCC=O(179) + pentane(2) origin: Disproportionation
rxn: CCC[O](178) + C[CH]CC(C)OO(34) <=> CCC=O(179) + CCCC(C)OO(24) origin: Disproportionation
rxn: [OH](26) + CCC[O](178) <=> O(42) + CCC=O(179) origin: Disproportionation
rxn: [CH2]CC(5) + CCC[O](178) <=> CCC=O(179) + CCC(156) origin: Disproportionation
rxn: CCC[O](178) + CCCO[O](155) <=> CCC=O(179) + CCCOO(160) origin: Disproportionation

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 206 species.
Test model has 248 species. ❌
Original model has 1508 reactions.
Test model has 2057 reactions. ❌
The original model has 43 species that the tested model does not have. ❌
spc: CCOOOO
spc: COO(96)
spc: [CH2]COCCC(144)
spc: C[CH]COCC(146)
spc: [CH2]CCOCC(147)
spc: CCCOCC(149)
spc: CC[CH]COO(151)
spc: C[CH]C(C)OO(152)
spc: CCC(C)C=O(153)
spc: CCC1OC1C(154)
spc: CCC=C(C)OO(155)
spc: CCC=COO(156)
spc: C=CC(C)OO(157)
spc: CCC(O)C(C)O
spc: CC=C(CC)OO(165)
spc: C=CC(CC)OO(166)
spc: CC=COO(167)
spc: CCC([O])C(C)O(168)
spc: CCC(O[O])C(C)OO(169)
spc: CCC(OO)C(C)OO
spc: [CH]C(174)
spc: O-2(175)
spc: CCC1CO1(176)
spc: CC1OC1C(177)
spc: CC1[CH]O1(178)
spc: CC[C]1OC1C(179)
spc: CCC1[CH]O1(180)
spc: CCC1O[C]1C(181)
spc: [CH2]C1OC1C(182)
spc: C[CH]C1OC1C(183)
spc: [CH2]C1OC1CC(184)
spc: [CH2]CC1OC1C(185)
spc: CC=CC(186)
spc: C=CC(C)C(187)
spc: [CH2]C=CC(188)
spc: C[CH]C=CC(190)
spc: [CH]=CCC(192)
spc: CC=[C]CC(193)
spc: C[C]=CCC(194)
spc: CC[C]CC(195)
spc: C[CH]C(CC)OOO(200)
spc: CC[CH]C(C)OOO(201)
spc: C[CH]C(O)CC(202)
The tested model has 85 species that the original model does not have. ❌
spc: CC(=O)CCOO(112)
spc: C=C(C)OC(C)OO(113)
spc: CC(O)=CC(C)OO(114)
spc: C=C(O)CC(C)OO(115)
spc: CC1CC(C)(O)OO1(116)
spc: CC(=O)CC(C)O
spc: C[CH]CC(C)=O(118)
spc: CC(=O)CC(C)OO
spc: C=C(C)O
spc: CC(=O)C[CH]OO(121)
spc: CCOO(122)
spc: CC([O])=CC(C)OO(124)
spc: [CH2]C(CC(C)=O)OO(125)
spc: CC(C[C]=O)OO(126)
spc: C=C([O])CC(C)OO(127)
spc: C=C(C)O(128)
spc: C=COO(129)
spc: CCCC(C)OO(133)
spc: CC(CC(C)([O])O)OO(137)
spc: CC(=O)CC(C)OOO
spc: [CH2]CCCO(144)
spc: [CH2]CO(146)
spc: C=CCC(C)O(147)
spc: [CH2]C(C)O(148)
spc: CC(O)CCCOO
spc: CC(O)CCCOO(159)
spc: C=[C]C(172)
spc: C[C]C(174)
spc: [CH]CC(175)
spc: CC(C)OO
spc: CC(C)O(182)
spc: CC1COC1C(185)
spc: C=COC(C)C(186)
spc: C=CCOCC(188)
spc: C=O(191)
spc: CC[CH]O(192)
spc: C[CH]CO(193)
spc: [CH2]CCO(194)
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(232)
spc: C=COOC(233)
spc: C=COCO(234)
spc: CCCOOCC(235)
spc: CC1CCO1(236)
spc: CC1COC1(237)
spc: C=CCOC(238)
spc: CCC1COO1(240)
spc: CC=COOC(241)
spc: CC=COCO(242)
spc: [CH2]OCC(243)
spc: C1COO1(244)

Non-identical thermo! ❌
original: [H]
tested: [H]

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
53.03	26.58	4.97	4.97	4.97	4.97	4.97	4.97	4.97
52.18	24.75	4.97	4.97	4.97	4.97	4.97	4.97	4.97

thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: hydrogen
thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: [H]
The original model has 494 reactions that the tested model does not have. ❌
rxn: CCOO(72) + CC[CH]CC(7) <=> CCO[O](36) + pentane(2) origin: H_Abstraction
rxn: CCOO(72) + C[CH]CCC(11) <=> CCO[O](36) + pentane(2) origin: H_Abstraction
rxn: CCOO(72) + [CH2]CCCC(12) <=> CCO[O](36) + pentane(2) origin: H_Abstraction
rxn: CCOO(72) + CCC(CC)O[O](19) <=> CCO[O](36) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCOO(72) + CCCC(C)O[O](33) <=> CCO[O](36) + CCCC(C)OO(59) origin: H_Abstraction
rxn: [O]O(13) + CCO[O](36) <=> oxygen(1) + CCOO(72) origin: H_Abstraction
rxn: CCOO(72) + CCCC(C)OO(59) <=> O(40) + CCO[O](36) + CCCC(C)[O](62) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCO[O](36) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25) origin: Disproportionation
rxn: CCO[O](36) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25) origin: Disproportionation
rxn: CCOO(72) + C[CH]CC(C)OO(48) <=> CCO[O](36) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CCOO(72) + CC[CH]C(C)OO(46) <=> CCO[O](36) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CCOO(72) + C[CH]C(CC)OO(29) <=> CCO[O](36) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CC[CH]C(C)OO(46) <=> [OH](21) + CCC1OC1C(154) origin: Cyclic_Ether_Formation
rxn: C[CH]C(CC)OO(29) <=> [OH](21) + CCC1OC1C(154) origin: Cyclic_Ether_Formation
rxn: [O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(46) origin: R_Addition_MultipleBond
rxn: [O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(29) origin: R_Addition_MultipleBond
rxn: C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(59) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]C(CC)OO(29) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(59) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]C(CC)OO(29) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: OO(20) + CCOO(72) <=> [OH](21) + O(40) + CCO[O](36) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCO[O](36) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16) origin: Disproportionation
rxn: CCO[O](36) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16) origin: Disproportionation
rxn: [OH](21) + C[CH]CCC(11) <=> O(40) + CC=CCC(16) origin: Disproportionation
rxn: [OH](21) + CC[CH]CC(7) <=> O(40) + CC=CCC(16) origin: Disproportionation
rxn: [O]OO(24) + [O]OO(24) <=> oxygen(1) + [O]O(13) + [O]O(13) origin: Peroxyl_Disproportionation
rxn: [O]OO(24) + CCC(CC)OO[O](43) <=> oxygen(1) + [O]O(13) + CCC(CC)O[O](19) origin: Peroxyl_Disproportionation
rxn: CCCO[O](35) <=> [OH](21) + CCC=O(50) origin: intra_H_migration
rxn: [CH2](3) + CO[O](68) <=> CCO[O](36) origin: 1,2_Insertion_carbene
rxn: CCO[O](36) <=> [O]O(13) + C=C(31) origin: HO2_Elimination_from_PeroxyRadical
rxn: CCO[O](36) <=> C[CH]OO(63) origin: intra_H_migration
rxn: CCO[O](36) <=> [CH2]COO(69) origin: intra_H_migration
rxn: oxygen(1) + CCO[O](36) <=> CCOOO[O](70) origin: R_Recombination
rxn: CCOO(72) + CC[C](CC)OO(55) <=> CCO[O](36) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCOO(72) + [CH2]CC(CC)OO(30) <=> CCO[O](36) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCOO(72) + CCC[C](C)OO(65) <=> CCO[O](36) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CCOO(72) + [CH2]C(CCC)OO(47) <=> CCO[O](36) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CCOO(72) + [CH2]CCC(C)OO(49) <=> CCO[O](36) + CCCC(C)OO(59) origin: H_Abstraction
rxn: oxygen(1) + [OH](21) <=> [O]OO(24) origin: R_Recombination
rxn: [CH2](3) + COO(96) <=> CCOO(72) origin: 1,2_Insertion_carbene
rxn: [OH](21) + CC[O](97) <=> CCOO(72) origin: R_Recombination
rxn: [H](8) + CCO[O](36) <=> CCOO(72) origin: R_Recombination
rxn: [CH3](10) + [CH2]OO(92) <=> CCOO(72) origin: R_Recombination
rxn: [H](8) + C[CH]OO(63) <=> CCOO(72) origin: R_Recombination
rxn: [H](8) + [CH2]COO(69) <=> CCOO(72) origin: R_Recombination
rxn: [O]O(13) + C[CH]OO(63) <=> oxygen(1) + CCOO(72) origin: H_Abstraction
rxn: [O]O(13) + [CH2]COO(69) <=> oxygen(1) + CCOO(72) origin: H_Abstraction
rxn: CCOO(72) + CCC(CC)OO(23) <=> O(40) + CC[O](97) + CCC(CC)O[O](19) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCOO(72) + CCC(CC)OO(23) <=> O(40) + CCO[O](36) + CCC([O])CC(39) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCOO(72) + CCCC(C)OO(59) <=> O(40) + CC[O](97) + CCCC(C)O[O](33) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCOO(72) + CCCCCOO(90) <=> O(40) + CC[O](97) + CCCCCO[O](71) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCOO(72) + CCCCCOO(90) <=> O(40) + CCO[O](36) + CCCCC[O](91) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]OO(63) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25) origin: Disproportionation
rxn: [CH2]COO(69) + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25) origin: Disproportionation
rxn: C[CH]OO(63) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25) origin: Disproportionation
rxn: [CH2]COO(69) + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25) origin: Disproportionation
rxn: CCCOO(60) + CCCC(C)[O](62) <=> CCCO[O](35) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCCOO(60) + CCCC(C)[O](62) <=> C[CH]COO(51) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCCOO(60) + CCCC(C)[O](62) <=> CC[CH]OO(54) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCCOO(60) + CCCC(C)[O](62) <=> [CH2]CCOO(52) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCOO(72) + CCCC(C)[O](62) <=> CCO[O](36) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCOO(72) + CCCC(C)[O](62) <=> C[CH]OO(63) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCOO(72) + CCCC(C)[O](62) <=> [CH2]COO(69) + CCCC(C)O(108) origin: H_Abstraction
rxn: [O]OO(24) + CCCC(C)OO[O](107) <=> oxygen(1) + [O]O(13) + CCCC(C)O[O](33) origin: Peroxyl_Disproportionation
rxn: [CH2](3) + C[CH]OCC(142) <=> C[CH]OCCC(128) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + C[CH]OCC(142) <=> C[CH]OCCC(128) origin: 1,2_Insertion_carbene
rxn: [H](8) + C=COCCC(143) <=> C[CH]OCCC(128) origin: R_Addition_MultipleBond
rxn: [CH2]COCCC(144) <=> C[CH]OCCC(128) origin: intra_H_migration
rxn: CC[CH]OCC(145) <=> C[CH]OCCC(128) origin: intra_H_migration
rxn: C[CH]COCC(146) <=> C[CH]OCCC(128) origin: intra_H_migration
rxn: [CH2]CCOCC(147) <=> C[CH]OCCC(128) origin: intra_H_migration
rxn: CC[CH]CC(7) + CCCOCC(149) <=> C[CH]OCCC(128) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCOCC(149) <=> C[CH]OCCC(128) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCOCC(149) <=> C[CH]OCCC(128) + pentane(2) origin: H_Abstraction
rxn: [OH](21) + CCC(37) <=> O(40) + C[CH]C(32) origin: H_Abstraction
rxn: C[CH]O(123) + CCO[O](36) <=> CC=O(100) + CCOO(72) origin: Disproportionation
rxn: CC[O](97) + CCO[O](36) <=> CC=O(100) + CCOO(72) origin: Disproportionation
rxn: C[CH]O(123) + C[CH]OO(63) <=> CC=O(100) + CCOO(72) origin: Disproportionation
rxn: CC[O](97) + C[CH]OO(63) <=> CC=O(100) + CCOO(72) origin: Disproportionation
rxn: C[CH]O(123) + [CH2]COO(69) <=> CC=O(100) + CCOO(72) origin: Disproportionation
rxn: CC[O](97) + [CH2]COO(69) <=> CC=O(100) + CCOO(72) origin: Disproportionation
rxn: C[CH]C(32) + CCCC(C)O(108) <=> CCC(37) + CCCC(C)[O](62) origin: H_Abstraction
rxn: CCC(37) + CCCC(C)[O](62) <=> [CH2]CC(5) + CCCC(C)O(108) origin: H_Abstraction
rxn: [CH2](3) + CC[CH]COO(151) <=> CC[CH]C(C)OO(46) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + C[CH]C(C)OO(152) <=> CC[CH]C(C)OO(46) origin: 1,2_Insertion_carbene
rxn: CC[CH]C(C)OO(46) <=> [OH](21) + CCC(C)C=O(153) origin: 1,2_shiftC
rxn: [CH2]C(C)C(C)OO(137) <=> CC[CH]C(C)OO(46) origin: 1,2_shiftC
rxn: [H](8) + CCC=C(C)OO(155) <=> CC[CH]C(C)OO(46) origin: R_Addition_MultipleBond
rxn: [H](8) + CC=CC(C)OO(139) <=> CC[CH]C(C)OO(46) origin: R_Addition_MultipleBond
rxn: [CH3](10) + CCC=COO(156) <=> CC[CH]C(C)OO(46) origin: R_Addition_MultipleBond
rxn: [CH3](10) + C=CC(C)OO(157) <=> CC[CH]C(C)OO(46) origin: R_Addition_MultipleBond
rxn: CC[CH]C(C)OO(46) <=> CCC[C](C)OO(65) origin: intra_H_migration
rxn: [CH2]C(CCC)OO(47) <=> CC[CH]C(C)OO(46) origin: intra_H_migration
rxn: [CH2]CCC(C)OO(49) <=> CC[CH]C(C)OO(46) origin: intra_H_migration
rxn: CC[CH]C(C)OO(46) <=> CCC(O)C(C)[O](158) origin: intra_OH_migration
rxn: [CH2](3) + C[CH]C(C)OO(152) <=> C[CH]C(CC)OO(29) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + C[CH]C(C)OO(152) <=> C[CH]C(CC)OO(29) origin: 1,2_Insertion_carbene
rxn: C[CH]C(CC)OO(29) <=> [OH](21) + CCC(C)C=O(153) origin: 1,2_shiftC
rxn: [H](8) + CC=C(CC)OO(165) <=> C[CH]C(CC)OO(29) origin: R_Addition_MultipleBond
rxn: [H](8) + C=CC(CC)OO(166) <=> C[CH]C(CC)OO(29) origin: R_Addition_MultipleBond
rxn: C[CH2](6) + CC=COO(167) <=> C[CH]C(CC)OO(29) origin: R_Addition_MultipleBond
rxn: C[CH]C(CC)OO(29) <=> CC[C](CC)OO(55) origin: intra_H_migration
rxn: [CH2]CC(CC)OO(30) <=> C[CH]C(CC)OO(29) origin: intra_H_migration
rxn: [CH2]CC(CC)OO(30) <=> C[CH]C(CC)OO(29) origin: intra_H_migration
rxn: C[CH]C(CC)OO(29) <=> CCC([O])C(C)O(168) origin: intra_OH_migration
rxn: oxygen(1) + CC[CH]C(C)OO(46) <=> [O]O(13) + CCC=C(C)OO(155) origin: Disproportionation
rxn: oxygen(1) + CC[CH]C(C)OO(46) <=> [O]O(13) + CC=CC(C)OO(139) origin: Disproportionation
rxn: oxygen(1) + CC[CH]C(C)OO(46) <=> CCC(O[O])C(C)OO(169) origin: R_Recombination
rxn: oxygen(1) + C[CH]C(CC)OO(29) <=> [O]O(13) + CC=C(CC)OO(165) origin: Disproportionation
rxn: oxygen(1) + C[CH]C(CC)OO(29) <=> [O]O(13) + C=CC(CC)OO(166) origin: Disproportionation
rxn: oxygen(1) + C[CH]C(CC)OO(29) <=> CCC(OO)C(C)O[O](170) origin: R_Recombination
rxn: C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(155) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]C(CC)OO(29) <=> CC=C(CC)OO(165) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]C(CC)OO(29) <=> C=CC(CC)OO(166) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(155) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]C(CC)OO(29) <=> CC=C(CC)OO(165) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]C(CC)OO(29) <=> C=CC(CC)OO(166) + pentane(2) origin: Disproportionation
rxn: CCC(CC)O[O](19) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(155) + CCC(CC)OO(23) origin: Disproportionation
rxn: CCC(CC)O[O](19) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + CCC(CC)OO(23) origin: Disproportionation
rxn: CCC(CC)O[O](19) + C[CH]C(CC)OO(29) <=> CC=C(CC)OO(165) + CCC(CC)OO(23) origin: Disproportionation
rxn: CCC(CC)O[O](19) + C[CH]C(CC)OO(29) <=> C=CC(CC)OO(166) + CCC(CC)OO(23) origin: Disproportionation
rxn: CCCC(C)O[O](33) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(155) + CCCC(C)OO(59) origin: Disproportionation
rxn: CCCC(C)O[O](33) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + CCCC(C)OO(59) origin: Disproportionation
rxn: CCCC(C)O[O](33) + C[CH]C(CC)OO(29) <=> CC=C(CC)OO(165) + CCCC(C)OO(59) origin: Disproportionation
rxn: CCCC(C)O[O](33) + C[CH]C(CC)OO(29) <=> C=CC(CC)OO(166) + CCCC(C)OO(59) origin: Disproportionation
rxn: CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> CC[C](CC)OO(55) + CCCC(C)OO(59) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(30) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CCC(CC)OO(23) origin: H_Abstraction
rxn: C[CH]C(CC)OO(29) + CCC(CC)OO(23) <=> CC[C](CC)OO(55) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(30) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CC[CH]C(C)OO(46) + CCCC(C)OO(59) <=> CCC[C](C)OO(65) + CCCC(C)OO(59) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(47) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CCCC(C)OO(59) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(49) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CCCC(C)OO(59) origin: H_Abstraction
rxn: C[CH]C(CC)OO(29) + CCCC(C)OO(59) <=> CCC[C](C)OO(65) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(47) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CCCC(C)OO(59) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(49) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CCCC(C)OO(59) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]CC(C)OO(48) <=> CC=CC(C)OO(139) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + C[CH]CC(C)OO(48) <=> C=CCC(C)OO(140) + pentane(2) origin: Disproportionation
rxn: CCCCCO[O](71) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(155) + CCCCCOO(90) origin: Disproportionation
rxn: CCCCCO[O](71) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(139) + CCCCCOO(90) origin: Disproportionation
rxn: CCCCCO[O](71) + C[CH]C(CC)OO(29) <=> CC=C(CC)OO(165) + CCCCCOO(90) origin: Disproportionation
rxn: CCCCCO[O](71) + C[CH]C(CC)OO(29) <=> C=CC(CC)OO(166) + CCCCCOO(90) origin: Disproportionation
rxn: C=CCCC(25) + CC[CH]C(C)OO(46) <=> C=CC[CH]C(81) + CCCC(C)OO(59) origin: H_Abstraction
rxn: C=CCCC(25) + CC[CH]C(C)OO(46) <=> [CH2]C=CCC(83) + CCCC(C)OO(59) origin: H_Abstraction
rxn: [CH2]CCC=C(84) + CCCC(C)OO(59) <=> C=CCCC(25) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: C=[C]CCC(85) + CCCC(C)OO(59) <=> C=CCCC(25) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: [CH]=CCCC(86) + CCCC(C)OO(59) <=> C=CCCC(25) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: C=CCCC(25) + C[CH]C(CC)OO(29) <=> C=CC[CH]C(81) + CCC(CC)OO(23) origin: H_Abstraction
rxn: C=CCCC(25) + C[CH]C(CC)OO(29) <=> [CH2]C=CCC(83) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CCC=C(84) + CCC(CC)OO(23) <=> C=CCCC(25) + C[CH]C(CC)OO(29) origin: H_Abstraction
rxn: C=[C]CCC(85) + CCC(CC)OO(23) <=> C=CCCC(25) + C[CH]C(CC)OO(29) origin: H_Abstraction
rxn: [CH]=CCCC(86) + CCC(CC)OO(23) <=> C=CCCC(25) + C[CH]C(CC)OO(29) origin: H_Abstraction
rxn: CC[CH]C(C)OO(46) + CCCCCOO(90) <=> CC[CH]CCOO(76) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CCC[CH]COO(75) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CCCCCOO(90) origin: H_Abstraction
rxn: CC[CH]C(C)OO(46) + CCCCCOO(90) <=> C[CH]CCCOO(77) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CC[CH]C(C)OO(46) + CCCCCOO(90) <=> CCCC[CH]OO(94) + CCCC(C)OO(59) origin: H_Abstraction
rxn: [CH2]CCCCOO(78) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CCCCCOO(90) origin: H_Abstraction
rxn: C[CH]C(CC)OO(29) + CCCCCOO(90) <=> CC[CH]CCOO(76) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCC[CH]COO(75) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CCCCCOO(90) origin: H_Abstraction
rxn: C[CH]C(CC)OO(29) + CCCCCOO(90) <=> C[CH]CCCOO(77) + CCC(CC)OO(23) origin: H_Abstraction
rxn: C[CH]C(CC)OO(29) + CCCCCOO(90) <=> CCCC[CH]OO(94) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CCCCOO(78) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CCCCCOO(90) origin: H_Abstraction
rxn: C[CH]COO(51) + CCCC(C)OO(59) <=> CCCOO(60) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: CCCOO(60) + CC[CH]C(C)OO(46) <=> CC[CH]OO(54) + CCCC(C)OO(59) origin: H_Abstraction
rxn: [CH2]CCOO(52) + CCCC(C)OO(59) <=> CCCOO(60) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: C[CH]COO(51) + CCC(CC)OO(23) <=> CCCOO(60) + C[CH]C(CC)OO(29) origin: H_Abstraction
rxn: CCCOO(60) + C[CH]C(CC)OO(29) <=> CC[CH]OO(54) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CCOO(52) + CCC(CC)OO(23) <=> CCCOO(60) + C[CH]C(CC)OO(29) origin: H_Abstraction
rxn: CC=O(100) + CC[CH]C(C)OO(46) <=> C=C[O](121) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CC=O(100) + CC[CH]C(C)OO(46) <=> C[C]=O(122) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CC=O(100) + C[CH]C(CC)OO(29) <=> C=C[O](121) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CC=O(100) + C[CH]C(CC)OO(29) <=> C[C]=O(122) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCC(37) + CC[CH]C(C)OO(46) <=> C[CH]C(32) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CCC(37) + C[CH]C(CC)OO(29) <=> C[CH]C(32) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH]C(174) + CCC=O(50) <=> CCC1OC1C(154) origin: 1+2_Cycloaddition
rxn: O-2(175) + CC=CCC(16) <=> CCC1OC1C(154) origin: 1+2_Cycloaddition
rxn: [CH2](3) + CCC1CO1(176) <=> CCC1OC1C(154) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC1OC1C(177) <=> CCC1OC1C(154) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC1OC1C(177) <=> CCC1OC1C(154) origin: 1,2_Insertion_carbene
rxn: C[CH2](6) + CC1[CH]O1(178) <=> CCC1OC1C(154) origin: R_Recombination
rxn: [H](8) + CC[C]1OC1C(179) <=> CCC1OC1C(154) origin: R_Recombination
rxn: [CH3](10) + CCC1[CH]O1(180) <=> CCC1OC1C(154) origin: R_Recombination
rxn: [H](8) + CCC1O[C]1C(181) <=> CCC1OC1C(154) origin: R_Recombination
rxn: [CH3](10) + [CH2]C1OC1C(182) <=> CCC1OC1C(154) origin: R_Recombination
rxn: [H](8) + C[CH]C1OC1C(183) <=> CCC1OC1C(154) origin: R_Recombination
rxn: [H](8) + [CH2]C1OC1CC(184) <=> CCC1OC1C(154) origin: R_Recombination
rxn: [H](8) + [CH2]CC1OC1C(185) <=> CCC1OC1C(154) origin: R_Recombination
rxn: [CH2](3) + CC=CC(186) <=> CC=CCC(16) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + C=CCC(17) <=> CC=CCC(16) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CC=CC(186) <=> CC=CCC(16) origin: 1,2_Insertion_carbene
rxn: C=CC(C)C(187) <=> CC=CCC(16) origin: 1,3_sigmatropic_rearrangement
rxn: [CH3](10) + [CH2]C=CC(188) <=> CC=CCC(16) origin: R_Recombination
rxn: C[CH2](6) + [CH]=CC(189) <=> CC=CCC(16) origin: R_Recombination
rxn: [H](8) + C[CH]C=CC(190) <=> CC=CCC(16) origin: R_Recombination
rxn: [H](8) + [CH2]CC=CC(191) <=> CC=CCC(16) origin: R_Recombination
rxn: [CH3](10) + [CH]=CCC(192) <=> CC=CCC(16) origin: R_Recombination
rxn: [H](8) + [CH2]C=CCC(83) <=> CC=CCC(16) origin: R_Recombination
rxn: [H](8) + CC=[C]CC(193) <=> CC=CCC(16) origin: R_Recombination
rxn: [H](8) + C[C]=CCC(194) <=> CC=CCC(16) origin: R_Recombination
rxn: CC[C]CC(195) <=> CC=CCC(16) origin: Singlet_Carbene_Intra_Disproportionation
rxn: C[C]CCC(87) <=> CC=CCC(16) origin: Singlet_Carbene_Intra_Disproportionation
rxn: [O]O(13) + CC[C]1OC1C(179) <=> oxygen(1) + CCC1OC1C(154) origin: H_Abstraction
rxn: [O]O(13) + CCC1O[C]1C(181) <=> oxygen(1) + CCC1OC1C(154) origin: H_Abstraction
rxn: [O]O(13) + C[CH]C1OC1C(183) <=> oxygen(1) + CCC1OC1C(154) origin: H_Abstraction
rxn: [O]O(13) + [CH2]C1OC1CC(184) <=> oxygen(1) + CCC1OC1C(154) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CC1OC1C(185) <=> oxygen(1) + CCC1OC1C(154) origin: H_Abstraction
rxn: [O]O(13) + C[CH]C=CC(190) <=> oxygen(1) + CC=CCC(16) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CC=CC(191) <=> oxygen(1) + CC=CCC(16) origin: H_Abstraction
rxn: [O]O(13) + [CH2]C=CCC(83) <=> oxygen(1) + CC=CCC(16) origin: H_Abstraction
rxn: [O]O(13) + CC=[C]CC(193) <=> oxygen(1) + CC=CCC(16) origin: H_Abstraction
rxn: [O]O(13) + C[C]=CCC(194) <=> oxygen(1) + CC=CCC(16) origin: H_Abstraction
rxn: [O]O(13) + C[CH]CC(C)OO(48) <=> OO(20) + CC=CC(C)OO(139) origin: Disproportionation
rxn: [O]O(13) + C[CH]CC(C)OO(48) <=> OO(20) + C=CCC(C)OO(140) origin: Disproportionation
rxn: C[CH]C(CC)OOO(200) <=> [O]O(13) + CCC1OC1C(154) origin: Cyclic_Ether_Formation
rxn: CC[CH]C(C)OOO(201) <=> [O]O(13) + CCC1OC1C(154) origin: Cyclic_Ether_Formation
rxn: OO(20) + CC[C]1OC1C(179) <=> [O]O(13) + CCC1OC1C(154) origin: H_Abstraction
rxn: OO(20) + CCC1O[C]1C(181) <=> [O]O(13) + CCC1OC1C(154) origin: H_Abstraction
rxn: OO(20) + C[CH]C1OC1C(183) <=> [O]O(13) + CCC1OC1C(154) origin: H_Abstraction
rxn: OO(20) + [CH2]C1OC1CC(184) <=> [O]O(13) + CCC1OC1C(154) origin: H_Abstraction
rxn: OO(20) + [CH2]CC1OC1C(185) <=> [O]O(13) + CCC1OC1C(154) origin: H_Abstraction
rxn: OO(20) + C[CH]C=CC(190) <=> [O]O(13) + CC=CCC(16) origin: H_Abstraction
rxn: OO(20) + [CH2]CC=CC(191) <=> [O]O(13) + CC=CCC(16) origin: H_Abstraction
rxn: OO(20) + [CH2]C=CCC(83) <=> [O]O(13) + CC=CCC(16) origin: H_Abstraction
rxn: OO(20) + CC=[C]CC(193) <=> [O]O(13) + CC=CCC(16) origin: H_Abstraction
rxn: OO(20) + C[C]=CCC(194) <=> [O]O(13) + CC=CCC(16) origin: H_Abstraction
rxn: CCC1OC1C(154) + C[CH]CCC(11) <=> CC[C]1OC1C(179) + pentane(2) origin: H_Abstraction
rxn: CCC1OC1C(154) + C[CH]CCC(11) <=> CCC1O[C]1C(181) + pentane(2) origin: H_Abstraction
rxn: C[CH]C1OC1C(183) + pentane(2) <=> CCC1OC1C(154) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH2]C1OC1CC(184) + pentane(2) <=> CCC1OC1C(154) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH2]CC1OC1C(185) + pentane(2) <=> CCC1OC1C(154) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]CCC(11) <=> C[CH]C=CC(190) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC=CC(191) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]CCC(11) <=> [CH2]C=CCC(83) + pentane(2) origin: H_Abstraction
rxn: CC=[C]CC(193) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11) origin: H_Abstraction
rxn: C[C]=CCC(194) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC1OC1C(154) + CC[CH]CC(7) <=> CC[C]1OC1C(179) + pentane(2) origin: H_Abstraction
rxn: CCC1OC1C(154) + CC[CH]CC(7) <=> CCC1O[C]1C(181) + pentane(2) origin: H_Abstraction
rxn: C[CH]C1OC1C(183) + pentane(2) <=> CCC1OC1C(154) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]C1OC1CC(184) + pentane(2) <=> CCC1OC1C(154) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH2]CC1OC1C(185) + pentane(2) <=> CCC1OC1C(154) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC=CCC(16) + CC[CH]CC(7) <=> C[CH]C=CC(190) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC=CC(191) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC=CCC(16) + CC[CH]CC(7) <=> [CH2]C=CCC(83) + pentane(2) origin: H_Abstraction
rxn: CC=[C]CC(193) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7) origin: H_Abstraction
rxn: C[C]=CCC(194) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC[C]1OC1C(179) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: CCC1O[C]1C(181) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: C[CH]C1OC1C(183) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: [CH2]C1OC1CC(184) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: [CH2]CC1OC1C(185) + CCC(CC)OO(23) <=> CCC1OC1C(154) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: CC=CCC(16) + CCC(CC)O[O](19) <=> C[CH]C=CC(190) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CC=CC(191) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: [CH2]C=CCC(83) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: CC=[C]CC(193) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: C[C]=CCC(194) + CCC(CC)OO(23) <=> CC=CCC(16) + CCC(CC)O[O](19) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC1OC1C(154) <=> CCC(37) + CC[C]1OC1C(179) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC1OC1C(154) <=> CCC(37) + CCC1O[C]1C(181) origin: H_Abstraction
rxn: [CH2]CC(5) + CCC1OC1C(154) <=> CCC(37) + C[CH]C1OC1C(183) origin: H_Abstraction
rxn: CCC(37) + [CH2]C1OC1CC(184) <=> [CH2]CC(5) + CCC1OC1C(154) origin: H_Abstraction
rxn: CCC(37) + [CH2]CC1OC1C(185) <=> [CH2]CC(5) + CCC1OC1C(154) origin: H_Abstraction
rxn: [CH2]CC(5) + CC=CCC(16) <=> CCC(37) + C[CH]C=CC(190) origin: H_Abstraction
rxn: CCC(37) + [CH2]CC=CC(191) <=> [CH2]CC(5) + CC=CCC(16) origin: H_Abstraction
rxn: [CH2]CC(5) + CC=CCC(16) <=> CCC(37) + [CH2]C=CCC(83) origin: H_Abstraction
rxn: CCC(37) + CC=[C]CC(193) <=> [CH2]CC(5) + CC=CCC(16) origin: H_Abstraction
rxn: CCC(37) + C[C]=CCC(194) <=> [CH2]CC(5) + CC=CCC(16) origin: H_Abstraction
rxn: CC[C]1OC1C(179) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: CCC1O[C]1C(181) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: C[CH]C1OC1C(183) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: [CH2]C1OC1CC(184) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: [CH2]CC1OC1C(185) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)O[O](33) <=> C[CH]C=CC(190) + CCCC(C)OO(59) origin: H_Abstraction
rxn: [CH2]CC=CC(191) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: [CH2]C=CCC(83) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: CC=[C]CC(193) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: C[C]=CCC(194) + CCCC(C)OO(59) <=> CC=CCC(16) + CCCC(C)O[O](33) origin: H_Abstraction
rxn: CCCOO(60) + CC[C]1OC1C(179) <=> CCCO[O](35) + CCC1OC1C(154) origin: H_Abstraction
rxn: CCCOO(60) + CCC1O[C]1C(181) <=> CCCO[O](35) + CCC1OC1C(154) origin: H_Abstraction
rxn: CCCOO(60) + C[CH]C1OC1C(183) <=> CCCO[O](35) + CCC1OC1C(154) origin: H_Abstraction
rxn: CCCOO(60) + [CH2]C1OC1CC(184) <=> CCCO[O](35) + CCC1OC1C(154) origin: H_Abstraction
rxn: CCCOO(60) + [CH2]CC1OC1C(185) <=> CCCO[O](35) + CCC1OC1C(154) origin: H_Abstraction
rxn: CCCO[O](35) + CC=CCC(16) <=> CCCOO(60) + C[CH]C=CC(190) origin: H_Abstraction
rxn: CCCOO(60) + [CH2]CC=CC(191) <=> CCCO[O](35) + CC=CCC(16) origin: H_Abstraction
rxn: CCCOO(60) + [CH2]C=CCC(83) <=> CCCO[O](35) + CC=CCC(16) origin: H_Abstraction
rxn: CCCOO(60) + CC=[C]CC(193) <=> CCCO[O](35) + CC=CCC(16) origin: H_Abstraction
rxn: CCCOO(60) + C[C]=CCC(194) <=> CCCO[O](35) + CC=CCC(16) origin: H_Abstraction
rxn: C[CH]CCC(11) + CC[C](CC)OO(55) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[C](CC)OO(55) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CC(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CC(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC[C](C)OO(65) <=> CC=CCC(16) + CCCC(C)OO(59) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC[C](C)OO(65) <=> CC=CCC(16) + CCCC(C)OO(59) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]C(CCC)OO(47) <=> CC=CCC(16) + CCCC(C)OO(59) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]C(CCC)OO(47) <=> CC=CCC(16) + CCCC(C)OO(59) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCC(C)OO(49) <=> CC=CCC(16) + CCCC(C)OO(59) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCC(C)OO(49) <=> CC=CCC(16) + CCCC(C)OO(59) origin: Disproportionation
rxn: CCC1OC1C(154) + [CH2]CCCC(12) <=> CC[C]1OC1C(179) + pentane(2) origin: H_Abstraction
rxn: CCC1OC1C(154) + [CH2]CCCC(12) <=> CCC1O[C]1C(181) + pentane(2) origin: H_Abstraction
rxn: CCC1OC1C(154) + [CH2]CCCC(12) <=> C[CH]C1OC1C(183) + pentane(2) origin: H_Abstraction
rxn: [CH2]C1OC1CC(184) + pentane(2) <=> CCC1OC1C(154) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH2]CC1OC1C(185) + pentane(2) <=> CCC1OC1C(154) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CC=CCC(16) + [CH2]CCCC(12) <=> C[CH]C=CC(190) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC=CC(191) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CC=CCC(16) + [CH2]CCCC(12) <=> [CH2]C=CCC(83) + pentane(2) origin: H_Abstraction
rxn: CC=[C]CC(193) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C[C]=CCC(194) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CC[C]1OC1C(179) + CCCCCOO(90) <=> CCC1OC1C(154) + CCCCCO[O](71) origin: H_Abstraction
rxn: CCC1O[C]1C(181) + CCCCCOO(90) <=> CCC1OC1C(154) + CCCCCO[O](71) origin: H_Abstraction
rxn: C[CH]C1OC1C(183) + CCCCCOO(90) <=> CCC1OC1C(154) + CCCCCO[O](71) origin: H_Abstraction
rxn: [CH2]C1OC1CC(184) + CCCCCOO(90) <=> CCC1OC1C(154) + CCCCCO[O](71) origin: H_Abstraction
rxn: [CH2]CC1OC1C(185) + CCCCCOO(90) <=> CCC1OC1C(154) + CCCCCO[O](71) origin: H_Abstraction
rxn: CC=CCC(16) + CCCCCO[O](71) <=> C[CH]C=CC(190) + CCCCCOO(90) origin: H_Abstraction
rxn: [CH2]CC=CC(191) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](71) origin: H_Abstraction
rxn: [CH2]C=CCC(83) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](71) origin: H_Abstraction
rxn: CC=[C]CC(193) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](71) origin: H_Abstraction
rxn: C[C]=CCC(194) + CCCCCOO(90) <=> CC=CCC(16) + CCCCCO[O](71) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + CC[C]1OC1C(179) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + CCC1O[C]1C(181) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + C[CH]C1OC1C(183) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + [CH2]C1OC1CC(184) origin: H_Abstraction
rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + [CH2]CC1OC1C(185) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + C[CH]C=CC(190) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + [CH2]CC=CC(191) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + [CH2]C=CCC(83) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + CC=[C]CC(193) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> O(40) + C[C]=CCC(194) origin: H_Abstraction
rxn: [OH](21) + CC=CCC(16) <=> C[CH]C(O)CC(202) origin: R_Addition_MultipleBond
rxn: [OH](21) + CC=CCC(16) <=> CC[CH]C(C)O(103) origin: R_Addition_MultipleBond
rxn: CC[C]1OC1C(179) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: CCC1O[C]1C(181) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]C1OC1C(183) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: [CH2]C1OC1CC(184) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: [CH2]CC1OC1C(185) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[C]1OC1C(179) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: CCC1O[C]1C(181) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]C1OC1C(183) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: [CH2]C1OC1CC(184) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: [CH2]CC1OC1C(185) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation
rxn: C=CC[CH]C(81) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: C=CC[CH]C(81) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(83) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(83) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCC=C(84) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCC=C(84) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: C=[C]CCC(85) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: C=[C]CCC(85) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH]=CCCC(86) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH]=CCCC(86) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]C=CC(190) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC=CC(191) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(83) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: CC=[C]CC(193) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: C[C]=CCC(194) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]C=CC(190) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC=CC(191) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(83) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: CC=[C]CC(193) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: C[C]=CCC(194) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]CCOO(76) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[CH]CCOO(76) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC[CH]COO(75) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC[CH]COO(75) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCCOO(77) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CCCOO(77) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC[CH]OO(94) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC[CH]OO(94) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCCOO(78) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCCOO(78) <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation
rxn: C[CH]COO(51) + C[CH]CCC(11) <=> CCCOO(60) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]COO(51) + CC[CH]CC(7) <=> CCCOO(60) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]OO(54) + C[CH]CCC(11) <=> CCCOO(60) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]OO(54) + CC[CH]CC(7) <=> CCCOO(60) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCOO(52) + C[CH]CCC(11) <=> CCCOO(60) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CCOO(52) + CC[CH]CC(7) <=> CCCOO(60) + CC=CCC(16) origin: Disproportionation
rxn: OO(20) + CCOO(72) <=> [O]O(13) + O(40) + CC[O](97) origin: Bimolec_Hydroperoxide_Decomposition
rxn: C[CH]OO(63) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]OO(63) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]COO(69) + C[CH]CCC(11) <=> CCOO(72) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]COO(69) + CC[CH]CC(7) <=> CCOO(72) + CC=CCC(16) origin: Disproportionation
rxn: CCC1OC1C(154) + CCCC(C)[O](62) <=> CC[C]1OC1C(179) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](62) <=> CCC1O[C]1C(181) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](62) <=> C[CH]C1OC1C(183) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](62) <=> [CH2]C1OC1CC(184) + CCCC(C)O(108) origin: H_Abstraction
rxn: CCC1OC1C(154) + CCCC(C)[O](62) <=> [CH2]CC1OC1C(185) + CCCC(C)O(108) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)[O](62) <=> C[CH]C=CC(190) + CCCC(C)O(108) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)[O](62) <=> [CH2]CC=CC(191) + CCCC(C)O(108) origin: H_Abstraction
rxn: CC=CCC(16) + CCCC(C)[O](62) <=> [CH2]C=CCC(83) + CCCC(C)O(108) origin: H_Abstraction
rxn: CC=[C]CC(193) + CCCC(C)O(108) <=> CC=CCC(16) + CCCC(C)[O](62) origin: H_Abstraction
rxn: C[C]=CCC(194) + CCCC(C)O(108) <=> CC=CCC(16) + CCCC(C)[O](62) origin: H_Abstraction
rxn: O(40) + CC=CCC(16) <=> CCCC(C)O(108) origin: 1,3_Insertion_ROR
rxn: O(40) + CC=CCC(16) <=> CCC(O)CC(42) origin: 1,3_Insertion_ROR
rxn: C[CH]O(123) + CC[C]1OC1C(179) <=> CC=O(100) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]O(123) + CCC1O[C]1C(181) <=> CC=O(100) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]O(123) + C[CH]C1OC1C(183) <=> CC=O(100) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]O(123) + [CH2]C1OC1CC(184) <=> CC=O(100) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]O(123) + [CH2]CC1OC1C(185) <=> CC=O(100) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[O](97) + CC[C]1OC1C(179) <=> CC=O(100) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[O](97) + CCC1O[C]1C(181) <=> CC=O(100) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[O](97) + C[CH]C1OC1C(183) <=> CC=O(100) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[O](97) + [CH2]C1OC1CC(184) <=> CC=O(100) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[O](97) + [CH2]CC1OC1C(185) <=> CC=O(100) + CCC1OC1C(154) origin: Disproportionation
rxn: C=C[O](121) + C[CH]CCC(11) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation
rxn: C=C[O](121) + CC[CH]CC(7) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation
rxn: C[C]=O(122) + C[CH]CCC(11) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation
rxn: C[C]=O(122) + CC[CH]CC(7) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]O(123) + C[CH]C=CC(190) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]O(123) + [CH2]CC=CC(191) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]O(123) + [CH2]C=CCC(83) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]O(123) + CC=[C]CC(193) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]O(123) + C[C]=CCC(194) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation
rxn: CC[O](97) + C[CH]C=CC(190) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation
rxn: CC[O](97) + [CH2]CC=CC(191) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation
rxn: CC[O](97) + [CH2]C=CCC(83) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation
rxn: CC[O](97) + CC=[C]CC(193) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation
rxn: CC[O](97) + C[C]=CCC(194) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation
rxn: CCC1OC1C(154) + C[CH]CC(C)OO(48) <=> CC[C]1OC1C(179) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CCC1OC1C(154) + C[CH]CC(C)OO(48) <=> CCC1O[C]1C(181) + CCCC(C)OO(59) origin: H_Abstraction
rxn: C[CH]C1OC1C(183) + CCCC(C)OO(59) <=> CCC1OC1C(154) + C[CH]CC(C)OO(48) origin: H_Abstraction
rxn: [CH2]C1OC1CC(184) + CCCC(C)OO(59) <=> CCC1OC1C(154) + C[CH]CC(C)OO(48) origin: H_Abstraction
rxn: [CH2]CC1OC1C(185) + CCCC(C)OO(59) <=> CCC1OC1C(154) + C[CH]CC(C)OO(48) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]CC(C)OO(48) <=> C[CH]C=CC(190) + CCCC(C)OO(59) origin: H_Abstraction
rxn: [CH2]CC=CC(191) + CCCC(C)OO(59) <=> CC=CCC(16) + C[CH]CC(C)OO(48) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]CC(C)OO(48) <=> [CH2]C=CCC(83) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CC=[C]CC(193) + CCCC(C)OO(59) <=> CC=CCC(16) + C[CH]CC(C)OO(48) origin: H_Abstraction
rxn: C[C]=CCC(194) + CCCC(C)OO(59) <=> CC=CCC(16) + C[CH]CC(C)OO(48) origin: H_Abstraction
rxn: C[CH]C(32) + C[CH]CCC(11) <=> CCC(37) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]C(32) + CC[CH]CC(7) <=> CCC(37) + CC=CCC(16) origin: Disproportionation
rxn: CCC1OC1C(154) + CC[CH]C(C)OO(46) <=> CC[C]1OC1C(179) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CCC1OC1C(154) + CC[CH]C(C)OO(46) <=> CCC1O[C]1C(181) + CCCC(C)OO(59) origin: H_Abstraction
rxn: C[CH]C1OC1C(183) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: [CH2]C1OC1CC(184) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: [CH2]CC1OC1C(185) + CCCC(C)OO(59) <=> CCC1OC1C(154) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: CC=CCC(16) + CC[CH]C(C)OO(46) <=> C[CH]C=CC(190) + CCCC(C)OO(59) origin: H_Abstraction
rxn: [CH2]CC=CC(191) + CCCC(C)OO(59) <=> CC=CCC(16) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: CC=CCC(16) + CC[CH]C(C)OO(46) <=> [CH2]C=CCC(83) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CC=[C]CC(193) + CCCC(C)OO(59) <=> CC=CCC(16) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: C[C]=CCC(194) + CCCC(C)OO(59) <=> CC=CCC(16) + CC[CH]C(C)OO(46) origin: H_Abstraction
rxn: CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(198) + CCCC(C)OO(59) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(163) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(164) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC[C]1OC1C(179) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: CCC1O[C]1C(181) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: C[CH]C1OC1C(183) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: [CH2]C1OC1CC(184) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: [CH2]CC1OC1C(185) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: CC=CCC(16) + CC(CC(C)OO)O[O](148) <=> C[CH]C=CC(190) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]CC=CC(191) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: [CH2]C=CCC(83) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: CC=[C]CC(193) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: C[C]=CCC(194) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148) origin: H_Abstraction
rxn: CCC1OC1C(154) + C[CH]C(CC)OO(29) <=> CC[C]1OC1C(179) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CCC1OC1C(154) + C[CH]C(CC)OO(29) <=> CCC1O[C]1C(181) + CCC(CC)OO(23) origin: H_Abstraction
rxn: C[CH]C1OC1C(183) + CCC(CC)OO(23) <=> CCC1OC1C(154) + C[CH]C(CC)OO(29) origin: H_Abstraction
rxn: [CH2]C1OC1CC(184) + CCC(CC)OO(23) <=> CCC1OC1C(154) + C[CH]C(CC)OO(29) origin: H_Abstraction
rxn: [CH2]CC1OC1C(185) + CCC(CC)OO(23) <=> CCC1OC1C(154) + C[CH]C(CC)OO(29) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]C(CC)OO(29) <=> C[CH]C=CC(190) + CCC(CC)OO(23) origin: H_Abstraction
rxn: [CH2]CC=CC(191) + CCC(CC)OO(23) <=> CC=CCC(16) + C[CH]C(CC)OO(29) origin: H_Abstraction
rxn: CC=CCC(16) + C[CH]C(CC)OO(29) <=> [CH2]C=CCC(83) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CC=[C]CC(193) + CCC(CC)OO(23) <=> CC=CCC(16) + C[CH]C(CC)OO(29) origin: H_Abstraction
rxn: C[C]=CCC(194) + CCC(CC)OO(23) <=> CC=CCC(16) + C[CH]C(CC)OO(29) origin: H_Abstraction
rxn: C[CH]C(CC)OO(29) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(198) + CCC(CC)OO(23) origin: H_Abstraction
rxn: CC([CH]C(C)OO)OO(163) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: [CH2]C(CC(C)OO)OO(164) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CC(CC(C)OO)OO(171) origin: H_Abstraction
rxn: CC[C]1OC1C(179) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: CC[C]1OC1C(179) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: CCC1O[C]1C(181) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: CCC1O[C]1C(181) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]C1OC1C(183) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]C1OC1C(183) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: [CH2]C1OC1CC(184) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: [CH2]C1OC1CC(184) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: [CH2]CC1OC1C(185) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: [CH2]CC1OC1C(185) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation
rxn: C[CH]C=CC(190) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]C=CC(190) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC=CC(191) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC=CC(191) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(83) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]C=CCC(83) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: CC=[C]CC(193) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: CC=[C]CC(193) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: C[C]=CCC(194) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: C[C]=CCC(194) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation
rxn: C[CH]CCC(11) + C[C](CC(C)OO)OO(198) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]CCC(11) + CC([CH]C(C)OO)OO(163) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(164) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[CH]CC(7) + C[C](CC(C)OO)OO(198) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[CH]CC(7) + CC([CH]C(C)OO)OO(163) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]C(CC(C)OO)OO(164) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation
rxn: [O]OO(24) + CCCCCOO[O](113) <=> oxygen(1) + [O]O(13) + CCCCCO[O](71) origin: Peroxyl_Disproportionation
rxn: OOO(114) + CCCOO(60) <=> [O]O(13) + O(40) + CCCO[O](35) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(20) + CCCOOO(135) <=> [O]O(13) + O(40) + CCCO[O](35) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(114) + CC(CC(C)OO)OO(171) <=> [O]O(13) + O(40) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition
The tested model has 1043 reactions that the original model does not have. ❌
rxn: [CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2) origin: Disproportionation
rxn: [OH](26) + [CH2]CC(5) <=> O(42) + C=CC(18) 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: oxygen(1) + [CH2]CCC(C)O(110) <=> [O]O(13) + C=CCC(C)O(147) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCC(C)O(110) <=> C=CCC(C)O(147) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCC(C)O(110) <=> C=CCC(C)O(147) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + [CH2]CCC(C)O(110) <=> OO(23) + C=CCC(C)O(147) origin: Disproportionation
rxn: [CH2]CCC(C)O(110) + CCCC(C)O[O](20) <=> C=CCC(C)O(147) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(110) + CCC(CC)O[O](21) <=> C=CCC(C)O(147) + CCC(CC)OO(25) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]CCC(C)O(110) <=> C=CCC(C)O(147) + pentane(2) origin: Disproportionation
rxn: [CH2]CCC(C)O(110) + CCCCCO[O](61) <=> C=CCC(C)O(147) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCC(C)O(110) + C[CH]CC(C)OO(34) <=> C=CCC(C)O(147) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)O(110) + CC(CC(C)OO)O[O](91) <=> C=CCC(C)O(147) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: [CH2]CC(5) + [CH2]CCC(C)O(110) <=> CCC(156) + C=CCC(C)O(147) origin: Disproportionation
rxn: CCCO[O](155) + [CH2]CCC(C)O(110) <=> CCCOO(160) + C=CCC(C)O(147) origin: Disproportionation
rxn: C=CCC(C)O(147) <=> CC=O(104) + C=CC(18) origin: Retroene
rxn: [OH](26) + [CH2]CCC(C)O(110) <=> O(42) + C=CCC(C)O(147) origin: Disproportionation
rxn: oxygen(1) + CCC[O](178) <=> [O]O(13) + CCC=O(179) origin: Disproportionation
rxn: CCC[O](178) + C[CH]CCC(11) <=> CCC=O(179) + pentane(2) origin: Disproportionation
rxn: CCC[O](178) + CC[CH]CC(7) <=> CCC=O(179) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + CCC[O](178) <=> OO(23) + CCC=O(179) origin: Disproportionation
rxn: CCC[O](178) + CCCC(C)O[O](20) <=> CCC=O(179) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](178) + CCC(CC)O[O](21) <=> CCC=O(179) + CCC(CC)OO(25) origin: Disproportionation
rxn: CCC[O](178) + CCCCCO[O](61) <=> CCC=O(179) + CCCCCOO(78) origin: Disproportionation
rxn: CCC[O](178) + CC(CC(C)OO)O[O](91) <=> CCC=O(179) + CC(CC(C)OO)OO(98) origin: Disproportionation
rxn: C=O(191) + C[CH2](6) <=> CCC[O](178) origin: R_Addition_MultipleBond
rxn: CCC[O](178) + [CH2]CCCC(12) <=> CCC=O(179) + pentane(2) origin: Disproportionation
rxn: CCC[O](178) + C[CH]CC(C)OO(34) <=> CCC=O(179) + CCCC(C)OO(24) origin: Disproportionation
rxn: [OH](26) + CCC[O](178) <=> O(42) + CCC=O(179) origin: Disproportionation
rxn: [CH2]CC(5) + CCC[O](178) <=> CCC=O(179) + CCC(156) origin: Disproportionation
rxn: CCC[O](178) + CCCO[O](155) <=> CCC=O(179) + CCCOO(160) origin: Disproportionation
rxn: [C-]#[O+](111) + CCC(C)OO(51) <=> CC(=O)CC(C)OO(95) origin: 1,2_Insertion_CO
rxn: [CH2](3) + CC(=O)CCOO(112) <=> CC(=O)CC(C)OO(95) origin: 1,2_Insertion_carbene
rxn: C=C(C)OC(C)OO(113) <=> CC(=O)CC(C)OO(95) origin: 1,3_sigmatropic_rearrangement
rxn: CC(O)=CC(C)OO(114) <=> CC(=O)CC(C)OO(95) origin: Ketoenol
rxn: C=C(O)CC(C)OO(115) <=> CC(=O)CC(C)OO(95) origin: Ketoenol
rxn: CC(=O)CC(C)OO(95) <=> CC1CC(C)(O)OO1(116) origin: Korcek_step1
rxn: [OH](26) + CC(=O)CC(C)[O](117) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [O]O(13) + C[CH]CC(C)=O(118) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [H](8) + CC(=O)CC(C)O[O](119) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: C[CH]OO(56) + C=C(C)[O](120) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [CH3](10) + CC(=O)C[CH]OO(121) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [H](8) + C[C](CC(C)=O)OO(122) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: C[C]=O(123) + [CH2]C(C)OO(59) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [H](8) + CC([O])=CC(C)OO(124) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [H](8) + [CH2]C(CC(C)=O)OO(125) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [CH3](10) + CC(C[C]=O)OO(126) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: [H](8) + C=C([O])CC(C)OO(127) <=> CC(=O)CC(C)OO(95) origin: R_Recombination
rxn: CC(=O)CC(C)OO(95) <=> C=COO(129) + C=C(C)O(128) origin: Retroene
rxn: [O]O(13) + CC(=O)CC(C)O[O](119) <=> oxygen(1) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: [O]O(13) + C[C](CC(C)=O)OO(122) <=> oxygen(1) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: [O]O(13) + CC([O])=CC(C)OO(124) <=> oxygen(1) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: [O]O(13) + [CH2]C(CC(C)=O)OO(125) <=> oxygen(1) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: [O]O(13) + C=C([O])CC(C)OO(127) <=> oxygen(1) + CC(=O)CC(C)OO(95) 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: CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC(=O)CC(C)O[O](119) + pentane(2) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> C[C](CC(C)=O)OO(122) + pentane(2) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + C[CH]CCC(11) <=> CC([O])=CC(C)OO(124) + pentane(2) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(125) + 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(127) + pentane(2) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC(=O)CC(C)O[O](119) + pentane(2) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> C[C](CC(C)=O)OO(122) + pentane(2) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CC[CH]CC(7) <=> CC([O])=CC(C)OO(124) + pentane(2) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(125) + 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(127) + pentane(2) origin: H_Abstraction
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](119) <=> [O]O(13) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: OO(23) + C[C](CC(C)=O)OO(122) <=> [O]O(13) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: OO(23) + CC([O])=CC(C)OO(124) <=> [O]O(13) + CC(=O)CC(C)OO(95) origin: H_Abstraction
rxn: OO(23) + [CH2]C(CC(C)=O)OO(125) <=> [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(127) origin: H_Abstraction
rxn: CC(=O)CC(C)O[O](119) + 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(122) + 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(124) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(125) + 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(127) + CCCC(C)OO(24) <=> CC(=O)CC(C)OO(95) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CC(=O)CC(C)O[O](119) + CCC(CC)OO(25) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](21) origin: H_Abstraction
rxn: C[C](CC(C)=O)OO(122) + CCC(CC)OO(25) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](21) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCC(CC)O[O](21) <=> CC([O])=CC(C)OO(124) + CCC(CC)OO(25) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(125) + CCC(CC)OO(25) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](21) origin: H_Abstraction
rxn: C=C([O])CC(C)OO(127) + CCC(CC)OO(25) <=> CC(=O)CC(C)OO(95) + CCC(CC)O[O](21) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC(=O)CC(C)O[O](119) + pentane(2) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> C[C](CC(C)=O)OO(122) + pentane(2) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + [CH2]CCCC(12) <=> CC([O])=CC(C)OO(124) + pentane(2) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(125) + 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(127) + pentane(2) origin: H_Abstraction
rxn: CC(=O)CC(C)OO(95) + CCC(CC)OO(25) <=> O(42) + CC(=O)CC(C)[O](117) + CCC(CC)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC(=O)CC(C)OO(95) + CCC(CC)OO(25) <=> O(42) + CC(=O)CC(C)O[O](119) + CCC([O])CC(44) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)O[O](21) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(25) origin: Disproportionation
rxn: CCC(CC)O[O](21) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(25) origin: Disproportionation
rxn: CC[C](CC)OO(53) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(25) origin: Disproportionation
rxn: CC[C](CC)OO(53) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(25) 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(25) origin: Disproportionation
rxn: C[CH]C(CC)OO(37) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(25) origin: Disproportionation
rxn: [CH2]CC(CC)OO(38) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(25) origin: Disproportionation
rxn: [CH2]CC(CC)OO(38) + CC([O])CC(C)OO(99) <=> CC(=O)CC(C)OO(95) + CCC(CC)OO(25) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + CCCC(C)OO(24) <=> O(42) + CC(=O)CC(C)[O](117) + 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](119) + 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(58) + C[C](O)CC(C)OO(133) <=> CC(=O)CC(C)OO(95) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[C](C)OO(58) + 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: CC(=O)CC(C)O[O](119) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61) origin: H_Abstraction
rxn: C[C](CC(C)=O)OO(122) + 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(124) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(125) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=C([O])CC(C)OO(127) + CCCCCOO(78) <=> CC(=O)CC(C)OO(95) + CCCCCO[O](61) origin: H_Abstraction
rxn: [OH](26) + CC(=O)CC(C)OO(95) <=> O(42) + CC(=O)CC(C)O[O](119) origin: H_Abstraction
rxn: [OH](26) + CC(=O)CC(C)OO(95) <=> O(42) + C[C](CC(C)=O)OO(122) origin: H_Abstraction
rxn: [OH](26) + CC(=O)CC(C)OO(95) <=> O(42) + CC([O])=CC(C)OO(124) origin: H_Abstraction
rxn: [OH](26) + CC(=O)CC(C)OO(95) <=> O(42) + [CH2]C(CC(C)=O)OO(125) origin: H_Abstraction
rxn: [OH](26) + CC(=O)CC(C)OO(95) <=> O(42) + C=C([O])CC(C)OO(127) origin: H_Abstraction
rxn: [OH](26) + CC(=O)CC(C)OO(95) <=> C[C](CC(C)OO)OO(132) origin: R_Addition_MultipleBond
rxn: [OH](26) + CC(=O)CC(C)OO(95) <=> CC(CC(C)([O])O)OO(137) origin: R_Addition_MultipleBond
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](119) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C](CC(C)=O)OO(122) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC([O])=CC(C)OO(124) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(CC(C)=O)OO(125) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C([O])CC(C)OO(127) + [CH2]CCCC(12) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC(=O)CC(C)O[O](119) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C[C](CC(C)=O)OO(122) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: CC([O])=CC(C)OO(124) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: [CH2]C(CC(C)=O)OO(125) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
rxn: C=C([O])CC(C)OO(127) + C[CH]CCC(11) <=> C=CCCC(17) + CC(=O)CC(C)OO(95) origin: Disproportionation
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(82) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(83) + CCCC(C)O(46) origin: Disproportionation
rxn: CC(=O)CC(C)OO(95) + C[CH]CC(C)OO(34) <=> CC(=O)CC(C)O[O](119) + 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(122) + 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(124) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CC(C)=O)OO(125) + 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(127) + CCCC(C)OO(24) origin: H_Abstraction
rxn: OO(23) + CC(=O)CC(C)OO(95) <=> [O]O(13) + O(42) + CC(=O)CC(C)[O](117) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CC(=O)CC(C)OO(95) <=> [OH](26) + O(42) + CC(=O)CC(C)O[O](119) 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: CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)[O](117) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC(=O)CC(C)OO(95) + CCCCCOO(78) <=> O(42) + CC(=O)CC(C)O[O](119) + CCCCC[O](85) 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)Dumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines: Original model has 37 species. Test model has 37 species. ✅ Original model has 232 reactions. Test model has 202 reactions. ❌ The original model has 7 species that the tested model does not have. ❌ spc: CC=CCC(16) spc: C[CH]C(CC)OO(29) spc: CCO[O](36) spc: CC[CH]C(C)OO(46) spc: CCOO(72) spc: C[CH]OCCC(128) spc: CCC1OC1C(154) The tested model has 7 species that the original model does not have. ❌ spc: C=CC(18) spc: CC(=O)CC(C)OO(95) spc: [CH2]CCC(C)O(110) spc: C=CCC(C)O(147) spc: CCC[O](178) spc: CCC=O(179) spc: C=O(191) The original model has 88 reactions that the tested model does not have. ❌ rxn: CCOO <=> oxygen(1) + CCH2 origin: R_Recombination rxn: CCOO(72) + CC[CH]CC(7) <=> CCOO + pentane(2) origin: H_Abstraction rxn: CCOO(72) + C[CH]CCC(11) <=> CCOO + pentane(2) origin: H_Abstraction rxn: CCOO(72) + [CH2]CCCC(12) <=> CCOO + pentane(2) origin: H_Abstraction rxn: CCOO(72) + CCC(CC)OO <=> CCOO + CCC(CC)OO(23) origin: H_Abstraction rxn: CCOO(72) + CCCC(C)OO <=> CCOO + CCCC(C)OO(59) origin: H_Abstraction rxn: [O]O(13) + CCH2 <=> CCOO(72) origin: R_Recombination rxn: [O]O(13) + CCOO <=> oxygen(1) + CCOO(72) origin: H_Abstraction rxn: CCOO(72) + CCCC(C)OO(59) <=> O(40) + CCOO + CCCC(C)O origin: Bimolec_Hydroperoxide_Decomposition rxn: CCOO + [CH2]CCCC(12) <=> CCOO(72) + C=CCCC(25) origin: Disproportionation rxn: CCOO + C[CH]CCC(11) <=> CCOO(72) + C=CCCC(25) origin: Disproportionation rxn: [O]O(13) + CCOO <=> oxygen(1) + O(40) + CC=O(100) origin: Peroxyl_Termination rxn: CCOO(72) + C[CH]CC(C)OO(48) <=> CCOO + CCCC(C)OO(59) origin: H_Abstraction rxn: CC=O(100) + [CH2]CC(5) <=> C[CH]OCCC(128) origin: R_Addition_MultipleBond rxn: CC[CH]C(C)OO(46) <=> CCCC(C)OO origin: intra_H_migration rxn: [O]O(13) + CC[CH]C(C)OO(46) <=> oxygen(1) + CCCC(C)OO(59) origin: H_Abstraction rxn: OO(20) + CC[CH]C(C)OO(46) <=> [O]O(13) + CCCC(C)OO(59) origin: H_Abstraction rxn: CC[CH]C(C)OO(46) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(59) origin: H_Abstraction rxn: CC[CH]C(C)OO(46) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(59) origin: H_Abstraction rxn: CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> CCC(CC)OO + CCCC(C)OO(59) origin: H_Abstraction rxn: [CH2]CC(5) + CCCC(C)OO(59) <=> CCC(37) + CC[CH]C(C)OO(46) origin: H_Abstraction rxn: CC[CH]C(C)OO(46) + CCCC(C)OO(59) <=> CCCC(C)OO + CCCC(C)OO(59) origin: H_Abstraction rxn: CCCOO(60) + CC[CH]C(C)OO(46) <=> CCCOO + CCCC(C)OO(59) origin: H_Abstraction rxn: CCOO(72) + CC[CH]C(C)OO(46) <=> CCOO + CCCC(C)OO(59) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCC(12) + CC[CH]C(C)OO(46) <=> C=CCCC(25) + CCCC(C)OO(59) origin: Disproportionation rxn: C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> C=CCCC(25) + CCCC(C)OO(59) origin: Disproportionation rxn: CC[CH]C(C)OO(46) + CCCCCOO(90) <=> CCCCCOO + CCCC(C)OO(59) origin: H_Abstraction rxn: OH + CCCC(C)OO(59) <=> O(40) + CC[CH]C(C)OO(46) origin: H_Abstraction rxn: CC[CH]C(C)OO(46) <=> C[CH]CC(C)OO(48) origin: intra_H_migration rxn: CC[CH]C(C)OO(46) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(48) + CCCC(C)OO(59) origin: H_Abstraction rxn: C[CH]C(CC)OO(29) <=> CCC(CC)OO origin: intra_H_migration rxn: [O]O(13) + C[CH]C(CC)OO(29) <=> oxygen(1) + CCC(CC)OO(23) origin: H_Abstraction rxn: OO(20) + C[CH]C(CC)OO(29) <=> [O]O(13) + CCC(CC)OO(23) origin: H_Abstraction rxn: C[CH]C(CC)OO(29) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(23) origin: H_Abstraction rxn: C[CH]C(CC)OO(29) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(23) origin: H_Abstraction rxn: C[CH]C(CC)OO(29) + CCC(CC)OO(23) <=> CCC(CC)OO + CCC(CC)OO(23) origin: H_Abstraction rxn: C[CH]C(CC)OO(29) + CCCC(C)OO(59) <=> CCCC(C)OO + CCC(CC)OO(23) origin: H_Abstraction rxn: CCCOO(60) + C[CH]C(CC)OO(29) <=> CCCOO + CCC(CC)OO(23) origin: H_Abstraction rxn: CCOO(72) + C[CH]C(CC)OO(29) <=> CCOO + CCC(CC)OO(23) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCC(12) + C[CH]C(CC)OO(29) <=> C=CCCC(25) + CCC(CC)OO(23) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]C(CC)OO(29) <=> C=CCCC(25) + CCC(CC)OO(23) origin: Disproportionation rxn: C[CH]C(CC)OO(29) + CCCCCOO(90) <=> CCCCCOO + CCC(CC)OO(23) origin: H_Abstraction rxn: OH + CCC(CC)OO(23) <=> O(40) + C[CH]C(CC)OO(29) origin: H_Abstraction rxn: [CH2]CC(5) + CCC(CC)OO(23) <=> CCC(37) + C[CH]C(CC)OO(29) origin: H_Abstraction rxn: C[CH]C(CC)OO(29) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(48) + CCC(CC)OO(23) origin: H_Abstraction rxn: CC[CH]C(C)OO(46) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(29) + CCCC(C)OO(59) origin: H_Abstraction rxn: CC[CH]C(C)OO(46) <=> OH + CCC1OC1C(154) origin: Cyclic_Ether_Formation rxn: C[CH]C(CC)OO(29) <=> OH + CCC1OC1C(154) origin: Cyclic_Ether_Formation rxn: oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16) origin: Disproportionation rxn: [O]O(13) + CC[CH]CC(7) <=> OO(20) + CC=CCC(16) origin: Disproportionation rxn: CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2) origin: Disproportionation rxn: CCC(CC)OO <=> [O]O(13) + CC=CCC(16) origin: HO2_Elimination_from_PeroxyRadical rxn: oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16) origin: Disproportionation rxn: CCCC(C)OO <=> [O]O(13) + CC=CCC(16) origin: HO2_Elimination_from_PeroxyRadical rxn: [O]O(13) + C[CH]CCC(11) <=> OO(20) + CC=CCC(16) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CCC(11) <=> 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) + CCC(CC)OO <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation rxn: C[CH]CCC(11) + CCCC(C)OO <=> CC=CCC(16) + CCCC(C)OO(59) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + CCCCCOO <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation rxn: CC[CH]CC(7) + CCC(CC)OO <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation rxn: CC[CH]CC(7) + CCCC(C)OO <=> CC=CCC(16) + CCCC(C)OO(59) origin: Disproportionation rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + CCCCCOO <=> CC=CCC(16) + CCCCCOO(90) origin: Disproportionation rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(37) + CC=CCC(16) origin: Disproportionation rxn: CCCOO + C[CH]CCC(11) <=> CCCOO(60) + CC=CCC(16) origin: Disproportionation rxn: [CH2]CC(5) + CC[CH]CC(7) <=> CCC(37) + CC=CCC(16) origin: Disproportionation rxn: CCCOO + CC[CH]CC(7) <=> CCCOO(60) + CC=CCC(16) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CC(C)OO(48) <=> CC=CCC(16) + CCCC(C)OO(59) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]CC(C)OO(48) <=> CC=CCC(16) + CCCC(C)OO(59) origin: Disproportionation rxn: [O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(46) origin: R_Addition_MultipleBond rxn: [O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(29) origin: R_Addition_MultipleBond rxn: C[CH]CCC(11) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(59) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]C(CC)OO(29) <=> CC=CCC(16) + CCC(CC)OO(23) origin: Disproportionation rxn: CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CC=CCC(16) + CCCC(C)OO(59) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]C(CC)OO(29) <=> CC=CCC(16) + CCC(CC)OO(23)` origin: Disproportionation

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

The following observables did not match:

❌ Observable species CCCCC varied by more than 0.100 on average between old model pentane(2) and new model pentane(2) in condition 1.

⚠️ The following reaction conditions had some discrepancies:
Condition 1:
Reactor Type: IdealGasReactor
Reaction Time: 1000 s
T0: 600 K
P0: 1 bar
Initial Mole Fractions: {'CCCCC': 0.9, '[O][O]': 0.1}

RMS_CSTR_liquid_oxidation Failed Observable Testing ❌

beep boop this comment was written by a bot 🤖

This matches a corresponding change in the CI workflow file for RMG-Py, which was introduced to account for very large differences between the dynamic and baseline test results. See: ReactionMechanismGenerator/RMG-Py#2316 (comment)

*The marcus_development branch includes all the commits necessary to make electrochemistry work but doesn't include changes for the RMG-RMS interface overhaul. Will be reverted once that gets merged into RMS main.

ssun30 · 2024-11-22T18:50:39Z

This PR is waiting on #671 . After rebasing it we could merge but will have to ignore the failing CIs. The latest successful CI is here and the database has been tested locally.

ssun30 requested review from rwest, mjohnson541 and JacksonBurns September 24, 2024 22:24

ssun30 force-pushed the lithium_rebase branch 3 times, most recently from 6d12d10 to 05484f8 Compare October 3, 2024 21:41

ssun30 force-pushed the lithium_rebase branch from 0617492 to 8001942 Compare October 9, 2024 06:40

davidfarinajr and others added 20 commits November 6, 2024 04:51

added Li to metal database

0a2a154

added electrocatThermo thermo library

60196a2

added electrochem kinetics families

e1b31d1

modified O2 ads in Deutschmann lib

5dd5f64

add adsorptionLi thermo groups

9619b2b

add surfaceThermoLi thermo library

ca395c4

add 50:50 EC:DMC solvent parameters

a028be0

Abraham and Mintz parameters fitted using COSMO-RS data and solute parameter database viscosity parameters taken from DEC

add Surface Carbonate 2F Decomposition family

5244c8f

add Surface Carbonate CO 2F Decomposition family

5511520

add Surface Carbonate CO Decomposition family

6dd207a

add Surface Carbonate Deposition family

bdbb28d

add Surface Carbonate F CO Decomposition family

faaf65e

add new families to recommended

4fb6110

Surface Carbonate CO 2F Decomposition is left out because it results in 4 products which RMG currently cannot handle

*commented out carbonate families from recommended

a549768

*Need to revisit this

add Li thermo groups

ea8dd9f

add LithiumPrimaryThermo Library

ae7b3d6

add computationalLithiumElectrode library

9444310

add LithiumAdditionThermo library

26d8a47

add LithiumPrimaryKinetics library

fca7c56

also includes solute data

add LithiumPrimaryChargedKinetics library

475e8d6

mjohnson541 and others added 23 commits November 6, 2024 05:03

add LithiumAnalogKinetics library

fac6659

add electrocatLithermo library

30e9ae1

remove redundant development families

684d1a2

fix Surface Proton Electron Reduction families

690201c

fix LithiumPrimaryKinetics

5f03035

fix LithiumPrimaryChargedKinetics

074619c

fix LithiumPrimaryKinetics2

925f986

fix O2d-S6dd group

5c1a6d7

fix CsOOOring group

a920e97

add training reactions for Cation_R_Recombination

9fc8bc4

train Cation_R_Recombination

e17c31f

train R_Addition_MultipleBond_Disprop

06275d8

forbid carbon toss in 1,2_Elimination_LiR

5713437

forbid carbonatebreak in R_Addition_MultipleBond

7339658

amend R_Addition_MultipleBond_Disprop training set

f6e8892

the old reactions were for an electronic state where the reaction was not barrierless

amend LithiumPrimaryKinetics library based on new results

60fbf89

add new Lithium analogy reactions

29d9ece

here we move to a higher up rule in the tree to estimate this particular reaction

integrate adsorption data from Pynta calculations

6fd0ad5

add LithiumSurface thermo library

c43f968

based on Pynta calculations with a simple reaction error cancellation scheme

add lithium surface kinetics libraries

1e0c67b

based on Pynta calculations

Uncommented some PCET family rules

730e97f

Changed the sign of electrons in PCET families

0ed96ac

This is to make them consistent with Li families

Removed Electrons from PCET_Beta_vdW Groups

7e09290

ssun30 force-pushed the lithium_rebase branch from 8001942 to cb399cf Compare November 6, 2024 10:04

rwest mentioned this pull request Nov 6, 2024

Electrochemistry! (finally) a.k.a. RMG-electrocat ReactionMechanismGenerator/RMG-Py#2598

Open

ssun30 and others added 2 commits November 21, 2024 17:38

Allow cat of regression diff to fail

0f3342a

This matches a corresponding change in the CI workflow file for RMG-Py, which was introduced to account for very large differences between the dynamic and baseline test results. See: ReactionMechanismGenerator/RMG-Py#2316 (comment)

Set CI to use the marcus_development branch of RMS

e69b440

*The marcus_development branch includes all the commits necessary to make electrochemistry work but doesn't include changes for the RMG-RMS interface overhaul. Will be reverted once that gets merged into RMS main.

ssun30 force-pushed the lithium_rebase branch from cb399cf to e69b440 Compare November 21, 2024 22:40

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Lithium rebase #667

Lithium rebase #667

ssun30 commented Sep 24, 2024 •

edited

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ssun30 commented Sep 24, 2024

github-actions bot commented Oct 9, 2024

Regression test aromatics:

Regression test liquid_oxidation:

Regression test nitrogen:

Regression test oxidation:

Regression test sulfur:

Regression test superminimal:

Regression test RMS_constantVIdealGasReactor_superminimal:

Regression test RMS_CSTR_liquid_oxidation:

mjohnson541 commented Oct 23, 2024

github-actions bot commented Nov 6, 2024

Regression test aromatics:

Regression test liquid_oxidation:

Regression test nitrogen:

Regression test oxidation:

Regression test sulfur:

Regression test superminimal:

Regression test RMS_constantVIdealGasReactor_superminimal:

Regression test RMS_CSTR_liquid_oxidation:

ssun30 commented Nov 22, 2024

Lithium rebase #667

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Lithium rebase #667

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ssun30 commented Sep 24, 2024 • edited Loading

ssun30 commented Sep 24, 2024

github-actions bot commented Oct 9, 2024

Regression Testing Results

Regression test aromatics:

Regression test liquid_oxidation:

Regression test nitrogen:

Regression test oxidation:

Regression test sulfur:

Regression test superminimal:

Regression test RMS_constantVIdealGasReactor_superminimal:

Regression test RMS_CSTR_liquid_oxidation:

mjohnson541 commented Oct 23, 2024

github-actions bot commented Nov 6, 2024

Regression Testing Results

Regression test aromatics:

Regression test liquid_oxidation:

Regression test nitrogen:

Regression test oxidation:

Regression test sulfur:

Regression test superminimal:

Regression test RMS_constantVIdealGasReactor_superminimal:

Regression test RMS_CSTR_liquid_oxidation:

ssun30 commented Nov 22, 2024

ssun30 commented Sep 24, 2024 •

edited

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