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Lithium rebase #667

Merged
merged 81 commits into from
Nov 27, 2024
Merged

Lithium rebase #667

merged 81 commits into from
Nov 27, 2024

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ssun30
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@ssun30 ssun30 commented Sep 24, 2024 •
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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:

  1. This branch, which includes all the changes necessary to make the echem-rebase branch of RMG-Py function properly.

  2. 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
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ssun30 commented Sep 24, 2024

@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.

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

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@mjohnson541
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All of the new changes look fine to me...although some of them should be squashed.

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github-actions bot commented Nov 6, 2024

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 ❌

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@rwest rwest mentioned this pull request Nov 6, 2024
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ssun30 commented Nov 22, 2024

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.

davidfarinajr and others added 14 commits November 24, 2024 03:11
@davidfarinajr @ssun30
added Li to metal database
20f659b
@davidfarinajr @ssun30
added electrocatThermo thermo library
33a61dc
@davidfarinajr @ssun30
added electrochem kinetics families
598b238
@davidfarinajr @ssun30
modified O2 ads in Deutschmann lib
12b8743
@davidfarinajr @ssun30
add adsorptionLi thermo groups
e0cee2c
@davidfarinajr @ssun30
add surfaceThermoLi thermo library
ebd1505
@mjohnson541 @ssun30
add 50:50 EC:DMC solvent parameters
fc0cf53 
Abraham and Mintz parameters fitted using COSMO-RS data and solute parameter database
viscosity parameters taken from DEC
@mjohnson541 @ssun30
add Surface Carbonate 2F Decomposition family
f4eb440
@mjohnson541 @ssun30
add Surface Carbonate CO 2F Decomposition family
d520461
@mjohnson541 @ssun30
add Surface Carbonate CO Decomposition family
176beff
@mjohnson541 @ssun30
add Surface Carbonate Deposition family
bdeeac9
@mjohnson541 @ssun30
add Surface Carbonate F CO Decomposition family
43699a7
@mjohnson541 @ssun30
add new families to recommended
7cb19a6 
Surface Carbonate CO 2F Decomposition is
left out because it results in 4 products which
RMG currently cannot handle
@mjohnson541 @ssun30
*commented out carbonate families from recommended
898a1c0 
*Need to revisit this
mjohnson541 and others added 24 commits November 24, 2024 03:11
@mjohnson541 @ssun30
add electrocatLithermo library
7c4acc7
@mjohnson541 @ssun30
remove redundant development families
daa05c1
@mjohnson541 @ssun30
fix Surface Proton Electron Reduction families
7d7a614
@mjohnson541 @ssun30
fix LithiumPrimaryKinetics
aee96c0
@mjohnson541 @ssun30
fix LithiumPrimaryChargedKinetics
bce2c51
@mjohnson541 @ssun30
fix LithiumPrimaryKinetics2
6750114
@mjohnson541 @ssun30
fix O2d-S6dd group
5abda20
@mjohnson541 @ssun30
fix CsOOOring group
0bc65db
@mjohnson541 @ssun30
add training reactions for Cation_R_Recombination
4c3faff
@mjohnson541 @ssun30
train Cation_R_Recombination
b23abeb
@mjohnson541 @ssun30
train R_Addition_MultipleBond_Disprop
4f09b7a
@mjohnson541 @ssun30
forbid carbon toss in 1,2_Elimination_LiR
b28113f
@mjohnson541 @ssun30
forbid carbonatebreak in R_Addition_MultipleBond
1379ec6
@mjohnson541 @ssun30
amend R_Addition_MultipleBond_Disprop training set
8e77e10 
the old reactions were for an electronic state where the reaction was not barrierless
@mjohnson541 @ssun30
amend LithiumPrimaryKinetics library based on new results
09b38f3
@mjohnson541 @ssun30
add new Lithium analogy reactions
3dc253e 
here we move to a higher up rule in the tree to estimate this particular reaction
@mjohnson541 @ssun30
integrate adsorption data from Pynta calculations
9148f3b
@mjohnson541 @ssun30
add LithiumSurface thermo library
7fd67a5 
based on Pynta calculations with a simple reaction error cancellation scheme
@mjohnson541 @ssun30
add lithium surface kinetics libraries
33f2211 
based on Pynta calculations
@ssun30
Uncommented some PCET family rules
ce20ae3
@ssun30
Changed the sign of electrons in PCET families
b0c576b 
This is to make them consistent with Li families
@ssun30
Removed Electrons from PCET_Beta_vdW Groups
1c25ad1
@ssun30
Allow cat of regression diff to fail
2c02748 
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)
@ssun30
Tell CI to use for_rmg branch of RMS
41080ee 
Temorparily we will maintain a branch of ReactionMechanismSimulator.jl
that is specifically for use with RMG.
Thus `for_rmg` is a good name for it.
We used it once before, in August 2023.

This one is/was also called the marcus_development branch.
It includes all the commits necessary to make electrochemistry work
but doesn't include changes for the RMG-RMS interface overhaul.

This commit will be reverted when for_rmg gets merged into RMS main.
rwest
rwest approved these changes Nov 27, 2024
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This is as good as it's going to get, before merging. Thanks David, Matt, and Su!

@rwest rwest merged commit 0add9cd into main Nov 27, 2024
1 of 3 checks passed
@rwest rwest deleted the lithium_rebase branch November 27, 2024 16:04
rwest added a commit to ReactionMechanismGenerator/RMG-Py that referenced this pull request Nov 27, 2024
@rwest
Switch back to using main branch of RMG-database
0e524a2 
The PR there was just merged in 
ReactionMechanismGenerator/RMG-database#667
JacksonBurns pushed a commit to ReactionMechanismGenerator/RMG-Py that referenced this pull request Dec 3, 2024
@rwest @JacksonBurns
Switch back to using main branch of RMG-database
0e0fe27 
The PR there was just merged in 
ReactionMechanismGenerator/RMG-database#667
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@rwest rwest rwest approved these changes

@mjohnson541 mjohnson541 Awaiting requested review from mjohnson541

@JacksonBurns JacksonBurns Awaiting requested review from JacksonBurns

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4 participants
@ssun30 @mjohnson541 @rwest @davidfarinajr