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Blowers-Masel fitting: changes and refactoring#2917

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rwest wants to merge 19 commits intoReactionMechanismGenerator:mainfrom
rwest:fixbm
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Blowers-Masel fitting: changes and refactoring#2917
rwest wants to merge 19 commits intoReactionMechanismGenerator:mainfrom
rwest:fixbm

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@rwest rwest commented Apr 6, 2026 •
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Motivation or Problem

In recent years, @Nora-Khalil had been having issues with re-training some kinetics trees with halocarbon data, and @davidfarinajr had made various tweaks before that. Along the way we collected various changes to the Blowers-Masel fitting code. Some of these changes date back to 2021, but somehow only ever existed on David and Nora's topic branches.

Here they are, collected and rebased, with some extra refactoring along the way.

The Blowers-Masel (BM) fitting in ArrheniusBM and ArrheniusChargeTransferBM had several issues: the optimizer used poor initial guesses (hard-coded lnA=1, n=1, E0=w0/10) that frequently led to non-converging or physically unreasonable fits; negative E0 values encountered during optimization caused undefined/incorrect behavior; Additionally, fitted BM parameters with abs(n) > 5 are usually artifacts of reactions that don't follow BM enthalpy-dependence, but these were previously trusted.

Description of Changes

Behavioral changes:

  • Reject untrustworthy BM fits where abs(n) > 5.0 in _make_rule (kinetics family), as these typically indicate reactions that don't exhibit BM enthalpy-dependence.
  • Negative E0 handling in get_activation_energy: instead of crashing or producing nonsensical values, returns E0 + max(dHrxn, 0) when E0 < 0 --- a physically continuous and monotonic choice at the E0=0 boundary. This is what I chose:
BMsketch

Small behavioral changes:

  • Better initial guesses for the curve_fit optimizer: lnA, n, and E0 are now seeded from the mean Arrhenius parameters of the training reactions (using a BEP relation with alpha=0.25 for E0), rather than fixed values.
  • Enforced w0 >= 2*E0 before optimization, since the BM expression requires this constraint; w0 is updated adaptively if the fitted E0 exceeds w0.
  • Unit handling fix: w0 and E0 are now stored internally in kJ/mol.

Performance improvements:

  • Performance: replaced np.log(T**n * np.exp(-Ea/(R*T))) with np.log(T)*n - Ea/(R*T) in the objective function.
  • dHrxn is now computed once per reaction rather than redundantly inside the temperature loop.

Code simplification refactoring:

  • Minor refactor of _make_rule in rmgpy/data/kinetics/family.py: removed an always-true if True: block and reduced indentation; no behavioral change.
  • Simplified Vp formula in get_activation_energy and fit_to_reactions for both ArrheniusBM and ArrheniusChargeTransferBM: simplified 2*w0*(2*w0+2*E0)/(2*w0-2*E0) → 2*w0*(w0+E0)/(w0-E0) and the denominator (2*w0)^2 → 4*w0*w0 (algebraically equivalent, avoids redundant factors of 2).

Testing

So far, not much besides the standard test suites.

Reviewer Tips

Note there is code duplication between ArrheniusBM and ArrheniusChargeTransferBM --- changes (should) appear twice throughout.

Open question

How should we evaluate different ways of doing fitting?
How do we know what's best?

@rwest rwest requested review from Nora-Khalil, Copilot and mjohnson541 and removed request for mjohnson541 April 6, 2026 17:08
Copilot AI reviewed Apr 6, 2026
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Pull request overview

Note

Copilot was unable to run its full agentic suite in this review.

This PR refactors Blowers–Masel (BM) kinetics fitting and activation-energy evaluation to improve optimizer robustness, handle negative E0 more safely, and reject unreliable BM parameter fits.

Changes:

  • Improve curve_fit initialization and fitting loop behavior for ArrheniusBM / ArrheniusChargeTransferBM, including adaptive w0 handling and reduced redundant computations.
  • Update activation energy evaluation to handle negative E0, and simplify BM algebra for Vp / denominators.
  • Refactor kinetics family rule creation and reject BM fits with abs(n) > 5 by falling back to averaged kinetics with updated uncertainty handling.

Reviewed changes

Copilot reviewed 2 out of 2 changed files in this pull request and generated 7 comments.

File Description
rmgpy/kinetics/arrhenius.pyx Updates BM activation-energy logic and refactors BM fitting (initial guesses, adaptive w0, unit handling, objective function).
rmgpy/data/kinetics/family.py Refactors _make_rule, adds BM-fit rejection on abs(n)>5, and adjusts uncertainty/comment construction paths.

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rwest commented Apr 6, 2026

I addressed co-pilot's comments. (Some via fixup commits that I have since rebased).

@rwest rwest changed the title Refactor kinetics rules and improve activation energy handling Blowers-Masel fitting: changes and refactoring Apr 6, 2026
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Regression Testing Results

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

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:57
Current: Execution time (DD:HH:MM:SS): 00:00:00:55
Reference: Memory used: 810.30 MB
Current: Memory used: 810.09 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: [CH]1C2C=CC3C(=C2)C13
tested: [CH]1C2C=CC3C(=C2)C13

Hf(300K) S(300K) Cp(300K) Cp(400K) Cp(500K) Cp(600K) Cp(800K) Cp(1000K) Cp(1500K)
144.84 79.03 29.08 35.37 40.95 45.86 53.89 59.79 67.35
125.44 71.45 27.43 34.15 40.42 46.18 56.01 63.43 71.86

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_3_5_ane) - ring(Cyclopropane) - ring(Cyclopentane) + ring(Cyclopentene) + ring(Cyclopropane) + polycyclic(s2_3_6_diene_0_3) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclopentane) - ring(Cyclohexane) + ring(Cyclopentene) + ring(1,4-Cyclohexadiene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(1,4-Cyclohexadiene) + radical(cyclopentene-4)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_3_5_ane) - ring(Cyclopropane) - ring(Cyclopentane) + ring(Cyclopentene) + ring(Cyclopropane) + polycyclic(s2_3_6_ene_1) + polycyclic(s3_5_6_diene_1_5) - ring(Cyclopropane) - ring(Cyclopentene) - ring(Cyclohexene) + radical(cyclopentene-4)

Non-identical thermo! ❌
original: [CH]1C2=CC3C1C3C=C2
tested: [CH]1C2=CC3C1C3C=C2

Hf(300K) S(300K) Cp(300K) Cp(400K) Cp(500K) Cp(600K) Cp(800K) Cp(1000K) Cp(1500K)
98.15 66.21 25.82 33.30 40.19 46.24 55.47 61.34 70.49
100.48 61.70 25.50 33.41 40.70 47.02 56.22 61.78 71.32

thermo: Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_3_5_ene_1) + polycyclic(s2_3_6_diene_1_3) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclopentane) - ring(Cyclohexane) + ring(Cyclopentene) + ring(1,3-Cyclohexadiene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(1,3-Cyclohexadiene) + radical(cyclopentene-allyl)
thermo: Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_3_5_ene_1) + polycyclic(s2_3_6_ene_1) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclopentane) - ring(Cyclohexane) + ring(Cyclopentene) + ring(Cyclohexene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(Cyclohexene) + radical(cyclopentene-allyl)

Non-identical kinetics! ❌
original:
rxn: [H](4) + [c]1ccccc1(3) <=> [H][H](11) + C1#CC=CC=C1(10) origin: Disproportionation
tested:
rxn: [H](4) + [c]1ccccc1(3) <=> [H][H](11) + C1#CC=CC=C1(10) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.48 5.55 5.61 5.65 5.73 5.78 5.88 5.95
k(T): 11.21 9.85 9.05 8.52 7.87 7.50 7.03 6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [H](4) + [CH]1C2=CC=CC12(8) <=> [H][H](11) + C1=CC2=CC2C=1(26) origin: Disproportionation
tested:
rxn: [H](4) + [CH]1C2=CC=CC12(8) <=> [H][H](11) + C1=CC2=CC2C=1(26) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -10.18 -6.25 -3.89 -2.30 -0.31 0.90 2.53 3.36
k(T): -9.28 -5.58 -3.35 -1.85 0.03 1.17 2.71 3.50

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(21.249,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(20.016,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Ea raised from 72.6 to 83.7 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Ea raised from 72.6 to 83.7 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [H](4) + [CH]=CC=C(15) <=> [H][H](11) + C#CC=C(38) origin: Disproportionation
tested:
rxn: [H](4) + [CH]=CC=C(15) <=> [H][H](11) + C#CC=C(38) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.18 5.25 5.31 5.35 5.42 5.48 5.58 5.65
k(T): 10.91 9.55 8.75 8.22 7.57 7.20 6.73 6.51

kinetics: Arrhenius(A=(5.95846e+09,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.""")
kinetics: Arrhenius(A=(5.95846e+09,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [H](4) + [CH]=Cc1ccccc1(12) <=> [H][H](11) + C#Cc1ccccc1(51) origin: Disproportionation
tested:
rxn: [H](4) + [CH]=Cc1ccccc1(12) <=> [H][H](11) + C#Cc1ccccc1(51) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.18 5.25 5.31 5.35 5.42 5.48 5.58 5.65
k(T): 10.91 9.55 8.75 8.22 7.57 7.20 6.73 6.51

kinetics: Arrhenius(A=(5.95846e+09,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.""")
kinetics: Arrhenius(A=(5.95846e+09,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC3C(=C2)C13(63) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC3C(=C2)C13(63) origin: Intra_R_Add_Endocyclic

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -37.76 -25.37 -17.92 -12.96 -6.74 -3.01 1.98 4.49
k(T): -27.05 -17.33 -11.49 -7.60 -2.72 0.21 4.13 6.10

kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(67.891,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(53.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -14.18 -7.68 -3.77 -1.16 2.10 4.07 6.70 8.03
k(T): -15.17 -8.42 -4.36 -1.66 1.73 3.77 6.50 7.88

kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(35.513,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(36.869,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic
tested:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -8.00 -2.50 0.81 3.02 5.79 7.46 9.70 10.83
k(T): -8.89 -3.16 0.28 2.58 5.46 7.19 9.52 10.69

kinetics: Arrhenius(A=(1.49409e+13,'s^-1'), n=0.283, Ea=(30.033,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(1.49409e+13,'s^-1'), n=0.283, Ea=(31.249,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic.
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): 5.77 5.83 5.88 5.92 5.97 6.02 6.10 6.16
k(T): 8.61 7.96 7.58 7.33 7.04 6.87 6.67 6.59

kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 3.0

Details Observables Test Case: Aromatics Comparison

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

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:02
Current: Execution time (DD:HH:MM:SS): 00:00:01:59
Reference: Memory used: 892.69 MB
Current: Memory used: 892.42 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 239 reactions.
Test model has 239 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1591 reactions.
Test model has 1591 reactions. ✅
The original model has 4 reactions that the tested model does not have. ❌
rxn: C[CH]CC(C)OO(33) <=> CCC[C](C)OO(78) origin: intra_H_migration
rxn: CCCC[CH]OO(96) <=> C[CH]CCCOO(63) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(118) <=> CC(CC[CH]OO)OO(133) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(118) <=> C[C](CCCOO)OO(132) origin: intra_H_migration
The tested model has 4 reactions that the original model does not have. ❌
rxn: C[CH]CC(C)OO(32) <=> [OH](22) + CCCC(C)=O(29) origin: intra_H_migration
rxn: C[CH]CCCOO(48) <=> [OH](22) + CCCCC=O(45) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(CCC=O)OO(116) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(=O)CCCOO(112) origin: intra_H_migration

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

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 3.54 4.28 4.73 5.02 5.39 5.62 5.91 6.06
k(T): 8.02 7.64 7.35 7.11 6.75 6.48 5.99 5.64

kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(4.064,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R in family Peroxyl_Disproportionation.""")
kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(-0.265,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing in family Peroxyl_Disproportionation.""")
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R in family Peroxyl_Disproportionation.
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing in family Peroxyl_Disproportionation.

Details Observables Test Case: liquid_oxidation Comparison

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

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:05
Current: Execution time (DD:HH:MM:SS): 00:00:01:07
Reference: Memory used: 889.19 MB
Current: Memory used: 896.62 MB

nitrogen Failed Core Comparison ❌

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

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=N(105) <=> H2(6) + HNCO(64) origin: Disproportionation
tested:
rxn: H(3) + [O]C=N(105) <=> H2(6) + HNCO(64) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H2CN(56) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation
tested:
rxn: H2CN(56) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCNH(58) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation
tested:
rxn: HCNH(58) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NCO(66) + [O]C=N(105) <=> HNCO(64) + HNCO(64) origin: Disproportionation
tested:
rxn: NCO(66) + [O]C=N(105) <=> HNCO(64) + HNCO(64) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=O(116) <=> H2(6) + CO2(12) origin: Disproportionation
tested:
rxn: H(3) + [O]C=O(116) <=> H2(6) + CO2(12) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NH(T)(45) + [O]C=O(116) <=> NH2(41) + CO2(12) origin: Disproportionation
tested:
rxn: NH(T)(45) + [O]C=O(116) <=> NH2(41) + CO2(12) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(116) + H2CN(56) <=> CO2(12) + H2CNH(61) origin: Disproportionation
tested:
rxn: [O]C=O(116) + H2CN(56) <=> CO2(12) + H2CNH(61) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(116) + HCNH(58) <=> CO2(12) + H2CNH(61) origin: Disproportionation
tested:
rxn: [O]C=O(116) + HCNH(58) <=> CO2(12) + H2CNH(61) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NH2(41) + [O]C=O(116) <=> NH3(40) + CO2(12) origin: Disproportionation
tested:
rxn: NH2(41) + [O]C=O(116) <=> NH3(40) + CO2(12) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: N(37) + [O]C=O(116) <=> NH(T)(45) + CO2(12) origin: Disproportionation
tested:
rxn: N(37) + [O]C=O(116) <=> NH(T)(45) + CO2(12) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NO(38) + [O]C=O(116) <=> HNO(48) + CO2(12) origin: Disproportionation
tested:
rxn: NO(38) + [O]C=O(116) <=> HNO(48) + CO2(12) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NCO(66) + [O]C=O(116) <=> CO2(12) + HNCO(64) origin: Disproportionation
tested:
rxn: NCO(66) + [O]C=O(116) <=> CO2(12) + HNCO(64) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

nitrogen Failed Edge Comparison ❌

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

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

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

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

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=N(105) <=> H2(6) + HNCO(64) origin: Disproportionation
tested:
rxn: H(3) + [O]C=N(105) <=> H2(6) + HNCO(64) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H2CN(56) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation
tested:
rxn: H2CN(56) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCNH(58) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation
tested:
rxn: HCNH(58) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NCO(66) + [O]C=N(105) <=> HNCO(64) + HNCO(64) origin: Disproportionation
tested:
rxn: NCO(66) + [O]C=N(105) <=> HNCO(64) + HNCO(64) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=O(116) <=> H2(6) + CO2(12) origin: Disproportionation
tested:
rxn: H(3) + [O]C=O(116) <=> H2(6) + CO2(12) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NH(T)(45) + [O]C=O(116) <=> NH2(41) + CO2(12) origin: Disproportionation
tested:
rxn: NH(T)(45) + [O]C=O(116) <=> NH2(41) + CO2(12) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(116) + H2CN(56) <=> CO2(12) + H2CNH(61) origin: Disproportionation
tested:
rxn: [O]C=O(116) + H2CN(56) <=> CO2(12) + H2CNH(61) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(116) + HCNH(58) <=> CO2(12) + H2CNH(61) origin: Disproportionation
tested:
rxn: [O]C=O(116) + HCNH(58) <=> CO2(12) + H2CNH(61) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NH2(41) + [O]C=O(116) <=> NH3(40) + CO2(12) origin: Disproportionation
tested:
rxn: NH2(41) + [O]C=O(116) <=> NH3(40) + CO2(12) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: N(37) + [O]C=O(116) <=> NH(T)(45) + CO2(12) origin: Disproportionation
tested:
rxn: N(37) + [O]C=O(116) <=> NH(T)(45) + CO2(12) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NO(38) + [O]C=O(116) <=> HNO(48) + CO2(12) origin: Disproportionation
tested:
rxn: NO(38) + [O]C=O(116) <=> HNO(48) + CO2(12) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NCO(66) + [O]C=O(116) <=> CO2(12) + HNCO(64) origin: Disproportionation
tested:
rxn: NCO(66) + [O]C=O(116) <=> CO2(12) + HNCO(64) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

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

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

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

Non-identical kinetics! ❌
original:
rxn: CN(67) + [O]C=N(105) <=> HCN(57) + HNCO(64) origin: Disproportionation
tested:
rxn: CN(67) + [O]C=N(105) <=> HCN(57) + HNCO(64) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CN(67) + [O]C=O(116) <=> CO2(12) + HCN(57) origin: Disproportionation
tested:
rxn: CN(67) + [O]C=O(116) <=> CO2(12) + HCN(57) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Details Observables Test Case: NC Comparison

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

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:48
Current: Execution time (DD:HH:MM:SS): 00:00:01:46
Reference: Memory used: 772.36 MB
Current: Memory used: 773.78 MB

oxidation Failed Core Comparison ❌

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

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C[CH]C(37) <=> CH2CO(25) + propane(1) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C[CH]C(37) <=> CH2CO(25) + propane(1) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCO(14) + CH2CHO(34) <=> CH2O(18) + CH2CO(25) origin: Disproportionation
tested:
rxn: HCO(14) + CH2CHO(34) <=> CH2O(18) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2(17) + CH2CHO(34) <=> CH3(19) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH2(17) + CH2CHO(34) <=> CH3(19) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCCO(32) + CH2CHO(34) <=> CH2CO(25) + CH2CO(25) origin: Disproportionation
tested:
rxn: HCCO(32) + CH2CHO(34) <=> CH2CO(25) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: C2H3(26) + CH2CHO(34) <=> CH2CO(25) + C2H4(27) origin: Disproportionation
tested:
rxn: C2H3(26) + CH2CHO(34) <=> CH2CO(25) + C2H4(27) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH3(19) + CH2CHO(34) <=> CH4(28) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH3(19) + CH2CHO(34) <=> CH4(28) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2OH(30) + CH2CHO(34) <=> CH3OH(31) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH2OH(30) + CH2CHO(34) <=> CH3OH(31) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + CH2CHO(34) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2CHO(34) + CH2CHO(34) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + CH3CO(33) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2CHO(34) + CH3CO(33) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C2H5(29) <=> CH2CO(25) + C2H6(36) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C2H5(29) <=> CH2CO(25) + C2H6(36) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: C2H(20) + CH2CHO(34) <=> C2H2(21) + CH2CO(25) origin: Disproportionation
tested:
rxn: C2H(20) + CH2CHO(34) <=> C2H2(21) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]CC(38) <=> CH2CO(25) + propane(1) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]CC(38) <=> CH2CO(25) + propane(1) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]CCOO(150) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]CCOO(150) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C[CH]C(37) <=> CO2(13) + propane(1) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C[CH]C(37) <=> CO2(13) + propane(1) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]CC(38) <=> CO2(13) + propane(1) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]CC(38) <=> CO2(13) + propane(1) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCO(14) + [O]C=O(56) <=> CO2(13) + CH2O(18) origin: Disproportionation
tested:
rxn: HCO(14) + [O]C=O(56) <=> CO2(13) + CH2O(18) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2(17) <=> CO2(13) + CH3(19) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH2(17) <=> CO2(13) + CH3(19) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + HCCO(32) <=> CO2(13) + CH2CO(25) origin: Disproportionation
tested:
rxn: [O]C=O(56) + HCCO(32) <=> CO2(13) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H3(26) <=> CO2(13) + C2H4(27) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C2H3(26) <=> CO2(13) + C2H4(27) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH3(19) <=> CO2(13) + CH4(28) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH3(19) <=> CO2(13) + CH4(28) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2OH(30) <=> CO2(13) + CH3OH(31) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH2OH(30) <=> CO2(13) + CH3OH(31) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2CHO(34) <=> CO2(13) + CH3CHO(35) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH2CHO(34) <=> CO2(13) + CH3CHO(35) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH3CO(33) <=> CO2(13) + CH3CHO(35) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH3CO(33) <=> CO2(13) + CH3CHO(35) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H5(29) <=> CO2(13) + C2H6(36) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C2H5(29) <=> CO2(13) + C2H6(36) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=O(56) <=> H2(6) + CO2(13) origin: Disproportionation
tested:
rxn: H(3) + [O]C=O(56) <=> H2(6) + CO2(13) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H(20) <=> CO2(13) + C2H2(21) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C2H(20) <=> CO2(13) + C2H2(21) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]CCOO(150) <=> CO2(13) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]CCOO(150) <=> CO2(13) + CCCOO(145) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + CC[O](76) <=> H2(6) + CH3CHO(35) origin: Disproportionation
tested:
rxn: H(3) + CC[O](76) <=> H2(6) + CH3CHO(35) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.48 5.55 5.61 5.65 5.73 5.78 5.88 5.95
k(T): 11.21 9.85 9.05 8.52 7.87 7.50 7.03 6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2(17) + CC[O](76) <=> CH3(19) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2(17) + CC[O](76) <=> CH3(19) + CH3CHO(35) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.48 5.55 5.61 5.65 5.73 5.78 5.88 5.95
k(T): 11.21 9.85 9.05 8.52 7.87 7.50 7.03 6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH3(19) + CC[O](76) <=> CH4(28) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH3(19) + CC[O](76) <=> CH4(28) + CH3CHO(35) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.48 5.55 5.61 5.65 5.73 5.78 5.88 5.95
k(T): 11.21 9.85 9.05 8.52 7.87 7.50 7.03 6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

oxidation Failed Edge Comparison ❌

Original model has 230 species.
Test model has 230 species. ✅
Original model has 1526 reactions.
Test model has 1524 reactions. ❌
The original model has 2 reactions that the tested model does not have. ❌
rxn: H(3) + O=CO(205) <=> H2(6) + [O]C=O(56) origin: H_Abstraction
rxn: [O]C=O(56) + C2H6(36) <=> O=CO(205) + C2H5(29) origin: H_Abstraction

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C[CH]C(37) <=> CH2CO(25) + propane(1) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C[CH]C(37) <=> CH2CO(25) + propane(1) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCO(14) + CH2CHO(34) <=> CH2O(18) + CH2CO(25) origin: Disproportionation
tested:
rxn: HCO(14) + CH2CHO(34) <=> CH2O(18) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2(17) + CH2CHO(34) <=> CH3(19) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH2(17) + CH2CHO(34) <=> CH3(19) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCCO(32) + CH2CHO(34) <=> CH2CO(25) + CH2CO(25) origin: Disproportionation
tested:
rxn: HCCO(32) + CH2CHO(34) <=> CH2CO(25) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: C2H3(26) + CH2CHO(34) <=> CH2CO(25) + C2H4(27) origin: Disproportionation
tested:
rxn: C2H3(26) + CH2CHO(34) <=> CH2CO(25) + C2H4(27) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH3(19) + CH2CHO(34) <=> CH4(28) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH3(19) + CH2CHO(34) <=> CH4(28) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2OH(30) + CH2CHO(34) <=> CH3OH(31) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH2OH(30) + CH2CHO(34) <=> CH3OH(31) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + CH2CHO(34) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2CHO(34) + CH2CHO(34) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + CH3CO(33) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2CHO(34) + CH3CO(33) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C2H5(29) <=> CH2CO(25) + C2H6(36) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C2H5(29) <=> CH2CO(25) + C2H6(36) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: C2H(20) + CH2CHO(34) <=> C2H2(21) + CH2CO(25) origin: Disproportionation
tested:
rxn: C2H(20) + CH2CHO(34) <=> C2H2(21) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]CC(38) <=> CH2CO(25) + propane(1) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]CC(38) <=> CH2CO(25) + propane(1) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]CCOO(150) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]CCOO(150) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C[CH]C(37) <=> CO2(13) + propane(1) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C[CH]C(37) <=> CO2(13) + propane(1) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]CC(38) <=> CO2(13) + propane(1) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]CC(38) <=> CO2(13) + propane(1) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCO(14) + [O]C=O(56) <=> CO2(13) + CH2O(18) origin: Disproportionation
tested:
rxn: HCO(14) + [O]C=O(56) <=> CO2(13) + CH2O(18) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2(17) <=> CO2(13) + CH3(19) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH2(17) <=> CO2(13) + CH3(19) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + HCCO(32) <=> CO2(13) + CH2CO(25) origin: Disproportionation
tested:
rxn: [O]C=O(56) + HCCO(32) <=> CO2(13) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H3(26) <=> CO2(13) + C2H4(27) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C2H3(26) <=> CO2(13) + C2H4(27) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH3(19) <=> CO2(13) + CH4(28) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH3(19) <=> CO2(13) + CH4(28) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2OH(30) <=> CO2(13) + CH3OH(31) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH2OH(30) <=> CO2(13) + CH3OH(31) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2CHO(34) <=> CO2(13) + CH3CHO(35) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH2CHO(34) <=> CO2(13) + CH3CHO(35) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH3CO(33) <=> CO2(13) + CH3CHO(35) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH3CO(33) <=> CO2(13) + CH3CHO(35) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H5(29) <=> CO2(13) + C2H6(36) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C2H5(29) <=> CO2(13) + C2H6(36) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=O(56) <=> H2(6) + CO2(13) origin: Disproportionation
tested:
rxn: H(3) + [O]C=O(56) <=> H2(6) + CO2(13) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H(20) <=> CO2(13) + C2H2(21) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C2H(20) <=> CO2(13) + C2H2(21) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]CCOO(150) <=> CO2(13) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]CCOO(150) <=> CO2(13) + CCCOO(145) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + CC[O](76) <=> H2(6) + CH3CHO(35) origin: Disproportionation
tested:
rxn: H(3) + CC[O](76) <=> H2(6) + CH3CHO(35) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.48 5.55 5.61 5.65 5.73 5.78 5.88 5.95
k(T): 11.21 9.85 9.05 8.52 7.87 7.50 7.03 6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2(17) + CC[O](76) <=> CH3(19) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2(17) + CC[O](76) <=> CH3(19) + CH3CHO(35) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.48 5.55 5.61 5.65 5.73 5.78 5.88 5.95
k(T): 11.21 9.85 9.05 8.52 7.87 7.50 7.03 6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH3(19) + CC[O](76) <=> CH4(28) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH3(19) + CC[O](76) <=> CH4(28) + CH3CHO(35) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.48 5.55 5.61 5.65 5.73 5.78 5.88 5.95
k(T): 11.21 9.85 9.05 8.52 7.87 7.50 7.03 6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C[C](C)OO(66) <=> CO2(13) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C[C](C)OO(66) <=> CO2(13) + CC(C)OO(54) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]C(C)OO(58) <=> CO2(13) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]C(C)OO(58) <=> CO2(13) + CC(C)OO(54) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]OO(71) <=> CO2(13) + COO(63) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]OO(71) <=> CO2(13) + COO(63) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C[C](C)OO(66) <=> CH2CO(25) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C[C](C)OO(66) <=> CH2CO(25) + CC(C)OO(54) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]C(C)OO(58) <=> CH2CO(25) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]C(C)OO(58) <=> CH2CO(25) + CC(C)OO(54) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [CH2]OO(71) + CH2CHO(34) <=> COO(63) + CH2CO(25) origin: Disproportionation
tested:
rxn: [CH2]OO(71) + CH2CHO(34) <=> COO(63) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]C=C(112) <=> CO2(13) + C=CC(41) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]C=C(112) <=> CO2(13) + C=CC(41) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C=[C]C(113) <=> CO2(13) + C=CC(41) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C=[C]C(113) <=> CO2(13) + C=CC(41) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH]=CC(114) <=> CO2(13) + C=CC(41) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH]=CC(114) <=> CO2(13) + C=CC(41) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]C=C(112) <=> CH2CO(25) + C=CC(41) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]C=C(112) <=> CH2CO(25) + C=CC(41) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C=[C]C(113) <=> CH2CO(25) + C=CC(41) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C=[C]C(113) <=> CH2CO(25) + C=CC(41) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH]=CC(114) <=> CH2CO(25) + C=CC(41) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH]=CC(114) <=> CH2CO(25) + C=CC(41) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C[CH]COO(120) <=> CO2(13) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C[CH]COO(120) <=> CO2(13) + CCCOO(145) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CC[CH]OO(159) <=> CO2(13) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CC[CH]OO(159) <=> CO2(13) + CCCOO(145) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C[CH]COO(120) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C[CH]COO(120) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + CC[CH]OO(159) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation
tested:
rxn: CH2CHO(34) + CC[CH]OO(159) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]COO(52) <=> H2(6) + O=COO(177) origin: Disproportionation
tested:
rxn: H(3) + [O]COO(52) <=> H2(6) + O=COO(177) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + O=[C]OO(191) <=> CO2(13) + O=COO(177) origin: Disproportionation
tested:
rxn: [O]C=O(56) + O=[C]OO(191) <=> CO2(13) + O=COO(177) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCO(14) + [O]COO(52) <=> CH2O(18) + O=COO(177) origin: Disproportionation
tested:
rxn: HCO(14) + [O]COO(52) <=> CH2O(18) + O=COO(177) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2(17) + [O]COO(52) <=> O=COO(177) + CH3(19) origin: Disproportionation
tested:
rxn: CH2(17) + [O]COO(52) <=> O=COO(177) + CH3(19) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C2H(20) <=> O=COO(177) + C2H2(21) origin: Disproportionation
tested:
rxn: [O]COO(52) + C2H(20) <=> O=COO(177) + C2H2(21) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + HCCO(32) <=> O=COO(177) + CH2CO(25) origin: Disproportionation
tested:
rxn: [O]COO(52) + HCCO(32) <=> O=COO(177) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: O=[C]OO(191) + CH2CHO(34) <=> O=COO(177) + CH2CO(25) origin: Disproportionation
tested:
rxn: O=[C]OO(191) + CH2CHO(34) <=> O=COO(177) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C2H3(26) <=> O=COO(177) + C2H4(27) origin: Disproportionation
tested:
rxn: [O]COO(52) + C2H3(26) <=> O=COO(177) + C2H4(27) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH3(19) + [O]COO(52) <=> O=COO(177) + CH4(28) origin: Disproportionation
tested:
rxn: CH3(19) + [O]COO(52) <=> O=COO(177) + CH4(28) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2OH(30) + [O]COO(52) <=> O=COO(177) + CH3OH(31) origin: Disproportionation
tested:
rxn: CH2OH(30) + [O]COO(52) <=> O=COO(177) + CH3OH(31) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + CH2CHO(34) <=> O=COO(177) + CH3CHO(35) origin: Disproportionation
tested:
rxn: [O]COO(52) + CH2CHO(34) <=> O=COO(177) + CH3CHO(35) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + CH3CO(33) <=> O=COO(177) + CH3CHO(35) origin: Disproportionation
tested:
rxn: [O]COO(52) + CH3CO(33) <=> O=COO(177) + CH3CHO(35) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C2H5(29) <=> O=COO(177) + C2H6(36) origin: Disproportionation
tested:
rxn: [O]COO(52) + C2H5(29) <=> O=COO(177) + C2H6(36) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C[CH]C(37) <=> O=COO(177) + propane(1) origin: Disproportionation
tested:
rxn: [O]COO(52) + C[CH]C(37) <=> O=COO(177) + propane(1) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]CC(38) <=> O=COO(177) + propane(1) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH2]CC(38) <=> O=COO(177) + propane(1) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C[C](C)OO(66) <=> O=COO(177) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: [O]COO(52) + C[C](C)OO(66) <=> O=COO(177) + CC(C)OO(54) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]C(C)OO(58) <=> O=COO(177) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH2]C(C)OO(58) <=> O=COO(177) + CC(C)OO(54) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [CH2]OO(71) + [O]COO(52) <=> O=COO(177) + COO(63) origin: Disproportionation
tested:
rxn: [CH2]OO(71) + [O]COO(52) <=> O=COO(177) + COO(63) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]C=C(112) <=> O=COO(177) + C=CC(41) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH2]C=C(112) <=> O=COO(177) + C=CC(41) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.90 5.96 6.00 6.04 6.10 6.14 6.23 6.29
k(T): 8.73 8.08 7.70 7.46 7.16 6.99 6.79 6.71

kinetics: Arrhenius(A=(5.42568e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 4.0""")
kinetics: Arrhenius(A=(5.42568e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 4.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 4.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C=[C]C(113) <=> O=COO(177) + C=CC(41) origin: Disproportionation
tested:
rxn: [O]COO(52) + C=[C]C(113) <=> O=COO(177) + C=CC(41) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH]=CC(114) <=> O=COO(177) + C=CC(41) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH]=CC(114) <=> O=COO(177) + C=CC(41) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C[CH]COO(120) <=> O=COO(177) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]COO(52) + C[CH]COO(120) <=> O=COO(177) + CCCOO(145) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + CC[CH]OO(159) <=> O=COO(177) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]COO(52) + CC[CH]OO(159) <=> O=COO(177) + CCCOO(145) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]CCOO(150) <=> O=COO(177) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH2]CCOO(150) <=> O=COO(177) + CCCOO(145) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: O=[C]OO(191) + [O]COO(52) <=> O=COO(177) + O=COO(177) origin: Disproportionation
tested:
rxn: O=[C]OO(191) + [O]COO(52) <=> O=COO(177) + O=COO(177) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]OOC(130) <=> CO2(13) + COOC(93) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]OOC(130) <=> CO2(13) + COOC(93) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]OOC(130) <=> CH2CO(25) + COOC(93) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]OOC(130) <=> CH2CO(25) + COOC(93) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]OOC(130) <=> O=COO(177) + COOC(93) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH2]OOC(130) <=> O=COO(177) + COOC(93) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C[CH]OO(65) <=> CO2(13) + CCOO(169) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C[CH]OO(65) <=> CO2(13) + CCOO(169) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]COO(53) <=> CO2(13) + CCOO(169) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]COO(53) <=> CO2(13) + CCOO(169) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C[CH]OO(65) <=> CH2CO(25) + CCOO(169) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C[CH]OO(65) <=> CH2CO(25) + CCOO(169) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]COO(53) <=> CH2CO(25) + CCOO(169) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]COO(53) <=> CH2CO(25) + CCOO(169) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C[CH]OO(65) <=> O=COO(177) + CCOO(169) origin: Disproportionation
tested:
rxn: [O]COO(52) + C[CH]OO(65) <=> O=COO(177) + CCOO(169) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]COO(53) <=> O=COO(177) + CCOO(169) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH2]COO(53) <=> O=COO(177) + CCOO(169) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Details Observables Test Case: Oxidation Comparison

The following observables did not match:

❌ Observable species [OH] varied by more than 0.500 on average between old model OH(5) and new model OH(5) in condition 1.

⚠️ The following reaction conditions had some discrepancies:
Condition 1:
Reactor Type: IdealGasReactor
Reaction Time: 100 s
T0: 725 K
P0: 10 bar
Initial Mole Fractions: {'CCC': 0.05405405405405405, '[O][O]': 0.1891891891891892, 'N#N': 0.7567567567567568}

oxidation Failed Observable Testing ❌
Errors occurred during observable testing ⚠️ WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:42
Current: Execution time (DD:HH:MM:SS): 00:00:00:41
Reference: Memory used: 891.54 MB
Current: Memory used: 891.63 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

Non-identical kinetics! ❌
original:
rxn: SH(21) + HOSO(17) <=> SO2(15) + H2S(1) origin: Disproportionation
tested:
rxn: SH(21) + HOSO(17) <=> SO2(15) + H2S(1) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.06 5.32 5.52 5.68 5.94 6.14 6.51 6.76
k(T): 6.64 6.51 6.47 6.47 6.54 6.62 6.82 7.00

kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(-2.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: SO(14) + HOSO(17) <=> SO2(15) + HSO(19) origin: Disproportionation
tested:
rxn: SO(14) + HOSO(17) <=> SO2(15) + HSO(19) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.06 5.32 5.52 5.68 5.94 6.14 6.51 6.76
k(T): 6.64 6.51 6.47 6.47 6.54 6.62 6.82 7.00

kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(-2.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: SH(21) + OS=[SH](78) <=> H2S(1) + SS=O(60) origin: Disproportionation
tested:
rxn: SH(21) + OS=[SH](78) <=> H2S(1) + SS=O(60) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.06 5.32 5.52 5.68 5.94 6.14 6.51 6.76
k(T): 6.64 6.51 6.47 6.47 6.54 6.62 6.82 7.00

kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(-2.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HSS(35) + HOSO(17) <=> SO2(15) + HSSH(36) origin: Disproportionation
tested:
rxn: HSS(35) + HOSO(17) <=> SO2(15) + HSSH(36) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.06 5.32 5.52 5.68 5.94 6.14 6.51 6.76
k(T): 6.64 6.51 6.47 6.47 6.54 6.62 6.82 7.00

kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(-2.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.

Details Observables Test Case: SO2 Comparison

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

sulfur Passed Observable Testing ✅

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:26
Current: Execution time (DD:HH:MM:SS): 00:00:00:27
Reference: Memory used: 945.23 MB
Current: Memory used: 945.12 MB

superminimal Passed Core Comparison ✅

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

superminimal Passed Edge Comparison ✅

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

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:03
Current: Execution time (DD:HH:MM:SS): 00:00:02:28
Reference: Memory used: 2426.72 MB
Current: Memory used: 2344.11 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

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

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

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

Details Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

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

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:30:34
Current: Execution time (DD:HH:MM:SS): 00:00:27:20
Reference: Memory used: 2707.26 MB
Current: Memory used: 3241.25 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 35 species. ✅
Original model has 140 reactions.
Test model has 135 reactions. ❌
The original model has 7 species that the tested model does not have. ❌
spc: CCCC(C)O(47)
spc: CCCCCO
spc: CC=O(87)
spc: CCCC=O(88)
spc: [CH2]CCC(C)O(93)
spc: CC=CC(C)OO(97)
spc: CC(CC(C)OO)OO
The tested model has 7 species that the original model does not have. ❌
spc: CCH2
spc: C=CC(19)
spc: C[CH]C(CC)OO(31)
spc: CC[CH]C(C)OO(35)
spc: [CH2]C(CCC)OO(36)
spc: CC[CH]CCOO(64)
spc: [CH2]CCCCOO(66)
The original model has 45 reactions that the tested model does not have. ❌
rxn: [O]O(13) + [CH2]CCCC(12) <=> CCCCCOO(78) origin: R_Recombination
rxn: [OH](26) + [OH](26) <=> OO(23) origin: R_Recombination
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + CCCCCO[O](61) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCO[O](61) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [O]O(13) + [CH2]CCCC(12) <=> OO(23) + C=CCCC(17) origin: Disproportionation
rxn: CC=O(87) + [CH2]CC(5) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: [OH](26) + CCCC(C)OO(24) <=> O(42) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [OH](26) + CCCC(C)OO(24) <=> O(42) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: CCCC(C)OO(24) + CCCCCOO(78) <=> O(42) + CCCC(C)[O](44) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(24) <=> [OH](26) + O(42) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(24) <=> [O]O(13) + O(42) + CCCC(C)[O](44) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](26) + CCC(CC)OO(25) <=> O(42) + CCC(CC)O[O](21) origin: H_Abstraction
rxn: OO(23) + CCC(CC)OO(25) <=> [OH](26) + O(42) + CCC(CC)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](26) + CCCCCOO(78) <=> O(42) + CCCCCO[O](61) origin: H_Abstraction
rxn: OO(23) + CCCCCOO(78) <=> [OH](26) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + OO(23) <=> [OH](26) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)[O](44) <=> [CH2]CCC(C)O(93) origin: intra_H_migration
rxn: [CH3](10) + CCCC=O(88) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](44) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(47) origin: H_Abstraction
rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> CC(CC(C)OO)O[O](100) origin: R_Recombination
rxn: [OH](26) + CCC(CC)OO(25) <=> O(42) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(25) <=> [CH2]CC(CC)OO(32) + CCCC(C)O(47) origin: H_Abstraction
rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> [O]O(13) + CC=CC(C)OO(97) origin: Disproportionation
rxn: [O]O(13) + C[CH]CCCOO(65) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + C[CH]CCCOO(65) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](26) + CCCCCOO(78) <=> O(42) + C[CH]CCCOO(65) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]CCCOO(65) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCCOO(65) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> C[CH]CCCOO(65) + CCCC(C)O(47) origin: H_Abstraction
rxn: [OH](26) + CCCCC[O](79) <=> CCCCCOO(78) origin: R_Recombination
rxn: CCCC(C)OO(24) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(25) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCC(CC)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(25) + CCCCCOO(78) <=> O(42) + CCC([O])CC(41) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OO(25) <=> [O]O(13) + O(42) + CCC([O])CC(41) origin: Bimolec_Hydroperoxide_Decomposition
The tested model has 40 reactions that the original model does not have. ❌
rxn: CCC(CC)O[O](21) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(26) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) <=> CCC(CC)O[O](21) origin: intra_H_migration
rxn: [O]O(13) + C[CH]C(CC)OO(31) <=> oxygen(1) + CCC(CC)OO(26) origin: H_Abstraction
rxn: OO(23) + C[CH]C(CC)OO(31) <=> [O]O(13) + CCC(CC)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCC(CC)OO(26) <=> CCC(CC)O[O](21) + CCC(CC)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCC(CC)OO(26) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCC(CC)OO(26) <=> C[CH]C(CC)OO(31) + pentane(2) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(26) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]C(CC)OO(31) <=> C=CCCC(18) + CCC(CC)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> C=CCCC(18) + CCC(CC)OO(26) origin: Disproportionation
rxn: CC[CH]C(C)OO(35) <=> CCCC(C)O[O](22) origin: intra_H_migration
rxn: [O]O(13) + CC[CH]C(C)OO(35) <=> oxygen(1) + CCCC(C)OO(27) origin: H_Abstraction
rxn: OO(23) + CC[CH]C(C)OO(35) <=> [O]O(13) + CCCC(C)OO(27) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(27) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(27) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + CCC(CC)OO(26) <=> CCC(CC)O[O](21) + CCCC(C)OO(27) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)OO(27) <=> CC[CH]C(C)OO(35) + pentane(2) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC[CH]C(C)OO(35) <=> C=CCCC(18) + CCCC(C)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]C(C)OO(35) <=> C=CCCC(18) + CCCC(C)OO(27) origin: Disproportionation
rxn: CCCCCO[O](61) <=> [CH2]CCCCOO(66) origin: intra_H_migration
rxn: CC[CH]CCOO(64) <=> CCCCCO[O](61) origin: intra_H_migration
rxn: C[CH]CCC(11) <=> C[CH2](6) + C=CC(19) origin: R_Addition_MultipleBond
rxn: C[CH2](6) + [CH2]CC(5) <=> pentane(2) origin: R_Recombination
rxn: CCCC(C)O[O](22) <=> [CH2]C(CCC)OO(36) origin: intra_H_migration
rxn: [O]O(13) + [CH2]C(CCC)OO(36) <=> oxygen(1) + CCCC(C)OO(27) origin: H_Abstraction
rxn: OO(23) + [CH2]C(CCC)OO(36) <=> [O]O(13) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(36) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(36) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(36) + CCC(CC)OO(26) <=> CCC(CC)O[O](21) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(36) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(36) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [O]O(13) + C=CCCC(18) <=> [CH2]C(CCC)OO(36) origin: R_Addition_MultipleBond
rxn: [CH2]C(CCC)OO(36) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]C(CCC)OO(36) <=> C=CCCC(18) + CCCC(C)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]C(CCC)OO(36) <=> C=CCCC(18) + CCCC(C)OO(27) origin: Disproportionation

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 101 species.
Test model has 77 species. ❌
Original model has 382 reactions.
Test model has 264 reactions. ❌
The original model has 24 species that the tested model does not have. ❌
spc: CCC(CC)OOOO
spc: CCCCCOOOO
spc: CCCCCO
spc: [CH2]COO(80)
spc: [CH2]CCOO(81)
spc: [CH2]OO(82)
spc: [CH2]CCCOO(83)
spc: CCCC[CH]OO(84)
spc: CCCCO
spc: CCC(C)O
spc: CC=O(87)
spc: CCCC=O(88)
spc: CCCCO(89)
spc: CC[CH]C(C)O(90)
spc: [CH2]C(O)CCC(91)
spc: C[CH]CC(C)O(92)
spc: [CH2]CCC(C)O(93)
spc: C[CH]CCOO(94)
spc: [CH2]C(C)C(C)OO(95)
spc: CC1CC(C)O1(96)
spc: CC=CC(C)OO(97)
spc: C=CCC(C)OO(98)
spc: CC([O])CC(C)O(99)
spc: CC(CC(C)OO)OO
The original model has 122 reactions that the tested model does not have. ❌
rxn: [O]O(13) + [CH2]CCCC(12) <=> CCCCCOO(78) origin: R_Recombination
rxn: [OH](26) + [OH](26) <=> OO(23) origin: R_Recombination
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + CCCCCO[O](61) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCO[O](61) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [O]O(13) + [CH2]CCCC(12) <=> OO(23) + C=CCCC(17) origin: Disproportionation
rxn: CC=O(87) + [CH2]CC(5) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: [OH](26) + CCCC(C)OO(24) <=> O(42) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [OH](26) + CCCC(C)OO(24) <=> O(42) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: CCCC(C)OO(24) + CCCCCOO(78) <=> O(42) + CCCC(C)[O](44) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(24) <=> [OH](26) + O(42) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(24) <=> [O]O(13) + O(42) + CCCC(C)[O](44) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](26) + CCC(CC)OO(25) <=> O(42) + CCC(CC)O[O](21) origin: H_Abstraction
rxn: OO(23) + CCC(CC)OO(25) <=> [OH](26) + O(42) + CCC(CC)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](26) + CCCCCOO(78) <=> O(42) + CCCCCO[O](61) origin: H_Abstraction
rxn: OO(23) + CCCCCOO(78) <=> [OH](26) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + OO(23) <=> [OH](26) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)[O](44) <=> [CH2]CCC(C)O(93) origin: intra_H_migration
rxn: [CH3](10) + CCCC=O(88) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](44) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(47) origin: H_Abstraction
rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> CC(CC(C)OO)O[O](100) origin: R_Recombination
rxn: [OH](26) + CCC(CC)OO(25) <=> O(42) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(25) <=> [CH2]CC(CC)OO(32) + CCCC(C)O(47) origin: H_Abstraction
rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> [O]O(13) + CC=CC(C)OO(97) origin: Disproportionation
rxn: [O]O(13) + C[CH]CCCOO(65) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + C[CH]CCCOO(65) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(65) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](26) + CCCCCOO(78) <=> O(42) + C[CH]CCCOO(65) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]CCCOO(65) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCCOO(65) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> C[CH]CCCOO(65) + CCCC(C)O(47) origin: H_Abstraction
rxn: [OH](26) + CCCCC[O](79) <=> CCCCCOO(78) origin: R_Recombination
rxn: CCCC(C)OO(24) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(25) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCC(CC)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(25) + CCCCCOO(78) <=> O(42) + CCC([O])CC(41) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OO(25) <=> [O]O(13) + O(42) + CCC([O])CC(41) origin: Bimolec_Hydroperoxide_Decomposition
rxn: oxygen(1) + CCC(CC)O[O](21) <=> CCC(CC)OOO[O](39) origin: R_Recombination
rxn: oxygen(1) + CCCCCO[O](61) <=> CCCCCOOO[O](77) origin: R_Recombination
rxn: [CH2](3) + CCCCOO(50) <=> CCCCCOO(78) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCCCOO(50) <=> CCCCCOO(78) origin: 1,2_Insertion_carbene
rxn: [H](8) + CCCCCO[O](61) <=> CCCCCOO(78) origin: R_Recombination
rxn: [CH2]COO(80) + [CH2]CC(5) <=> CCCCCOO(78) origin: R_Recombination
rxn: C[CH2](6) + [CH2]CCOO(81) <=> CCCCCOO(78) origin: R_Recombination
rxn: [H](8) + CC[CH]CCOO(64) <=> CCCCCOO(78) origin: R_Recombination
rxn: [CH2]OO(82) + [CH2]CCC(9) <=> CCCCCOO(78) origin: R_Recombination
rxn: [H](8) + CCC[CH]COO(63) <=> CCCCCOO(78) origin: R_Recombination
rxn: [CH3](10) + [CH2]CCCOO(83) <=> CCCCCOO(78) origin: R_Recombination
rxn: [H](8) + C[CH]CCCOO(65) <=> CCCCCOO(78) origin: R_Recombination
rxn: [H](8) + CCCC[CH]OO(84) <=> CCCCCOO(78) origin: R_Recombination
rxn: [H](8) + [CH2]CCCCOO(66) <=> CCCCCOO(78) origin: R_Recombination
rxn: [H](8) + [O]O(13) <=> OO(23) origin: R_Recombination
rxn: [CH2](3) + CCCC[O](85) <=> CCCC(C)[O](44) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCC(C)[O](86) <=> CCCC(C)[O](44) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCC(C)[O](86) <=> CCCC(C)[O](44) origin: 1,2_Insertion_carbene
rxn: [H](8) + CCCC(C)=O(34) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](44) <=> CCC[C](C)O(89) origin: intra_H_migration
rxn: CC[CH]C(C)O(90) <=> CCCC(C)[O](44) origin: intra_H_migration
rxn: CCCC(C)[O](44) <=> [CH2]C(O)CCC(91) origin: intra_H_migration
rxn: CCCC(C)[O](44) <=> C[CH]CC(C)O(92) origin: intra_H_migration
rxn: [CH2](3) + C[CH]CCOO(94) <=> C[CH]CC(C)OO(37) origin: 1,2_Insertion_carbene
rxn: [CH2]C(C)C(C)OO(95) <=> C[CH]CC(C)OO(37) origin: 1,2_shiftC
rxn: C[CH]CC(C)OO(37) <=> [OH](26) + CC1CC(C)O1(96) origin: Cyclic_Ether_Formation
rxn: [H](8) + CC=CC(C)OO(97) <=> C[CH]CC(C)OO(37) origin: R_Addition_MultipleBond
rxn: [H](8) + C=CCC(C)OO(98) <=> C[CH]CC(C)OO(37) origin: R_Addition_MultipleBond
rxn: C[CH]OO(52) + C=CC(18) <=> C[CH]CC(C)OO(37) origin: R_Addition_MultipleBond
rxn: CC[CH]C(C)OO(35) <=> C[CH]CC(C)OO(37) origin: intra_H_migration
rxn: [CH2]CCC(C)OO(38) <=> C[CH]CC(C)OO(37) origin: intra_H_migration
rxn: C[CH]CC(C)OO(37) <=> CCC[C](C)OO(54) origin: intra_H_migration
rxn: C[CH]CC(C)OO(37) <=> [CH2]C(CCC)OO(36) origin: intra_H_migration
rxn: C[CH]CC(C)OO(37) <=> CC([O])CC(C)O(99) origin: intra_OH_migration
rxn: [O]O(13) + CC[CH]CCOO(64) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCC[CH]COO(63) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCC[CH]OO(84) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCCCOO(66) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: oxygen(1) + CCCC(C)[O](44) <=> [O]O(13) + CCCC(C)=O(34) origin: Disproportionation
rxn: oxygen(1) + CCCC(C)[O](44) <=> CCCC(C)OO[O](49) origin: R_Recombination
rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> [O]O(13) + C=CCC(C)OO(98) origin: Disproportionation
rxn: OO(23) + CC[CH]CCOO(64) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + CCC[CH]COO(63) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCCCOO(78) <=> OO(23) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: OO(23) + [CH2]CCCCOO(66) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](26) + CCCC(C)OO(24) <=> O(42) + CCC[C](C)OO(54) origin: H_Abstraction
rxn: [OH](26) + CCCC(C)OO(24) <=> O(42) + CC[CH]C(C)OO(35) origin: H_Abstraction
rxn: [OH](26) + CCCC(C)OO(24) <=> O(42) + [CH2]C(CCC)OO(36) origin: H_Abstraction
rxn: [OH](26) + CCCC(C)OO(24) <=> O(42) + [CH2]CCC(C)OO(38) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> CCC[C](C)OO(54) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> CC[CH]C(C)OO(35) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> [CH2]C(CCC)OO(36) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> [CH2]CCC(C)OO(38) + CCCC(C)O(47) origin: H_Abstraction
rxn: [OH](26) + CCC(CC)OO(25) <=> O(42) + CC[C](CC)OO(58) origin: H_Abstraction
rxn: [OH](26) + CCC(CC)OO(25) <=> O(42) + C[CH]C(CC)OO(31) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(25) <=> CC[C](CC)OO(58) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(25) <=> C[CH]C(CC)OO(31) + CCCC(C)O(47) origin: H_Abstraction
rxn: [OH](26) + CCCCCOO(78) <=> O(42) + CC[CH]CCOO(64) origin: H_Abstraction
rxn: [OH](26) + CCCCCOO(78) <=> O(42) + CCC[CH]COO(63) origin: H_Abstraction
rxn: [OH](26) + CCCCCOO(78) <=> O(42) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: [OH](26) + CCCCCOO(78) <=> O(42) + [CH2]CCCCOO(66) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC[CH]CCOO(64) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCC[CH]COO(63) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC[CH]OO(84) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]CCCCOO(66) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]CCOO(64) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC[CH]COO(63) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC[CH]OO(84) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCCOO(66) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CC[CH]CCOO(64) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCC[CH]COO(63) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCCC[CH]OO(84) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> [CH2]CCCCOO(66) + CCCC(C)O(47) origin: H_Abstraction
The tested model has 4 reactions that the original model does not have. ❌
rxn: CCC(CC)O[O](21) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(26) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(26) origin: H_Abstraction
rxn: CC[C](CC)OO(52) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(26) origin: H_Abstraction

Details Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

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

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:34
Current: Execution time (DD:HH:MM:SS): 00:00:00:35
Reference: Memory used: 736.97 MB
Current: Memory used: 736.25 MB

fragment Passed Core Comparison ✅

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

fragment Passed Edge Comparison ✅

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

Details Observables Test Case: fragment Comparison

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

fragment Passed Observable Testing ✅
Errors occurred during observable testing ⚠️ WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:23
Current: Execution time (DD:HH:MM:SS): 00:00:02:50
Reference: Memory used: 2476.61 MB
Current: Memory used: 2451.92 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

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

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

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

Details Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

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

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅
Errors occurred during observable testing ⚠️ WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:32
Current: Execution time (DD:HH:MM:SS): 00:00:00:33
Reference: Memory used: 898.29 MB
Current: Memory used: 887.46 MB

minimal_surface Passed Core Comparison ✅

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

minimal_surface Passed Edge Comparison ✅

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

Details Observables Test Case: minimal_surface Comparison

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

minimal_surface Passed Observable Testing ✅

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@rwest rwest marked this pull request as ready for review April 6, 2026 22:35
@Nora-Khalil
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Nora-Khalil commented Apr 8, 2026

Question: Does the updated BM fitting introduced in this PR change the error in nodes of the families?

Performed K-fold cross validation on a few families (K=0, folds = length of training reactions, essentially leave-one-out) on families retrained with BM rules from main RMG-Py (commit 0c4fa99) and families retrained with BM rules from this PR.

For most of the families tested, errors remain similar. For 1,3-sigmatropic-rearrangement, looks like there was some redistribution in errors.

error_plot

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Regression Testing Results

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

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:54
Current: Execution time (DD:HH:MM:SS): 00:00:00:55
Reference: Memory used: 810.24 MB
Current: Memory used: 810.02 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: [CH]1C2C=CC3C(=C2)C13
tested: [CH]1C2C=CC3C(=C2)C13

Hf(300K) S(300K) Cp(300K) Cp(400K) Cp(500K) Cp(600K) Cp(800K) Cp(1000K) Cp(1500K)
125.44 71.45 27.43 34.15 40.42 46.18 56.01 63.43 71.86
144.84 79.03 29.08 35.37 40.95 45.86 53.89 59.79 67.35

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_3_5_ane) - ring(Cyclopropane) - ring(Cyclopentane) + ring(Cyclopentene) + ring(Cyclopropane) + polycyclic(s2_3_6_ene_1) + polycyclic(s3_5_6_diene_1_5) - ring(Cyclopropane) - ring(Cyclopentene) - ring(Cyclohexene) + radical(cyclopentene-4)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_3_5_ane) - ring(Cyclopropane) - ring(Cyclopentane) + ring(Cyclopentene) + ring(Cyclopropane) + polycyclic(s2_3_6_diene_0_3) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclopentane) - ring(Cyclohexane) + ring(Cyclopentene) + ring(1,4-Cyclohexadiene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(1,4-Cyclohexadiene) + radical(cyclopentene-4)

Non-identical thermo! ❌
original: [CH]1C2=CC3C1C3C=C2
tested: [CH]1C2=CC3C1C3C=C2

Hf(300K) S(300K) Cp(300K) Cp(400K) Cp(500K) Cp(600K) Cp(800K) Cp(1000K) Cp(1500K)
100.48 61.70 25.50 33.41 40.70 47.02 56.22 61.78 71.32
98.15 66.21 25.82 33.30 40.19 46.24 55.47 61.34 70.49

thermo: Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_3_5_ene_1) + polycyclic(s2_3_6_ene_1) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclopentane) - ring(Cyclohexane) + ring(Cyclopentene) + ring(Cyclohexene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(Cyclohexene) + radical(cyclopentene-allyl)
thermo: Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_3_5_ene_1) + polycyclic(s2_3_6_diene_1_3) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclopentane) - ring(Cyclohexane) + ring(Cyclopentene) + ring(1,3-Cyclohexadiene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(1,3-Cyclohexadiene) + radical(cyclopentene-allyl)

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

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

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

Non-identical thermo! ❌
original: C1=CC2C=CC1=CC2
tested: C1=CC2C=CC1=CC2

Hf(300K) S(300K) Cp(300K) Cp(400K) Cp(500K) Cp(600K) Cp(800K) Cp(1000K) Cp(1500K)
59.92 78.55 23.05 31.13 38.81 45.58 55.59 62.02 74.38
56.66 79.96 24.39 32.69 40.44 47.15 56.86 63.03 75.30

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,3-Cyclohexadiene) + ring(1,3-Cyclohexadiene)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,4-Cyclohexadiene) + ring(1,3-Cyclohexadiene)

Non-identical thermo! ❌
original: [CH]=CC1C=C2C=CC1C=C2
tested: [CH]=CC1C=C2C=CC1C=C2

Hf(300K) S(300K) Cp(300K) Cp(400K) Cp(500K) Cp(600K) Cp(800K) Cp(1000K) Cp(1500K)
137.54 92.75 32.16 41.63 50.16 57.53 68.65 76.10 89.49
134.28 94.17 33.50 43.19 51.79 59.11 69.91 77.10 90.41

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(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,3-Cyclohexadiene) + ring(1,3-Cyclohexadiene) + radical(Cds_P)
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(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,4-Cyclohexadiene) + ring(1,3-Cyclohexadiene) + radical(Cds_P)

Non-identical thermo! ❌
original: C=CC1C=C2C=CC1C=C2
tested: C=CC1C=C2C=CC1C=C2

Hf(300K) S(300K) Cp(300K) Cp(400K) Cp(500K) Cp(600K) Cp(800K) Cp(1000K) Cp(1500K)
78.44 91.37 32.35 42.36 51.50 59.45 71.51 79.57 94.01
75.19 92.78 33.68 43.92 53.13 61.03 72.77 80.56 94.93

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(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,3-Cyclohexadiene) + ring(1,3-Cyclohexadiene)
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(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,4-Cyclohexadiene) + ring(1,3-Cyclohexadiene)

Non-identical kinetics! ❌
original:
rxn: [H](4) + [c]1ccccc1(3) <=> [H][H](11) + C1#CC=CC=C1(10) origin: Disproportionation
tested:
rxn: [H](4) + [c]1ccccc1(3) <=> [H][H](11) + C1#CC=CC=C1(10) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.48 5.55 5.61 5.65 5.73 5.78 5.88 5.95
k(T): 11.21 9.85 9.05 8.52 7.87 7.50 7.03 6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [H](4) + [CH]1C2=CC=CC12(8) <=> [H][H](11) + C1=CC2=CC2C=1(26) origin: Disproportionation
tested:
rxn: [H](4) + [CH]1C2=CC=CC12(8) <=> [H][H](11) + C1=CC2=CC2C=1(26) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -10.18 -6.25 -3.89 -2.30 -0.31 0.90 2.53 3.36
k(T): -9.28 -5.58 -3.35 -1.85 0.03 1.17 2.71 3.50

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(21.249,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(20.016,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Ea raised from 72.6 to 83.7 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Ea raised from 72.6 to 83.7 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [H](4) + [CH]=CC=C(15) <=> [H][H](11) + C#CC=C(38) origin: Disproportionation
tested:
rxn: [H](4) + [CH]=CC=C(15) <=> [H][H](11) + C#CC=C(38) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.18 5.25 5.31 5.35 5.42 5.48 5.58 5.65
k(T): 10.91 9.55 8.75 8.22 7.57 7.20 6.73 6.51

kinetics: Arrhenius(A=(5.95846e+09,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.""")
kinetics: Arrhenius(A=(5.95846e+09,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [H](4) + [CH]=Cc1ccccc1(12) <=> [H][H](11) + C#Cc1ccccc1(51) origin: Disproportionation
tested:
rxn: [H](4) + [CH]=Cc1ccccc1(12) <=> [H][H](11) + C#Cc1ccccc1(51) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.18 5.25 5.31 5.35 5.42 5.48 5.58 5.65
k(T): 10.91 9.55 8.75 8.22 7.57 7.20 6.73 6.51

kinetics: Arrhenius(A=(5.95846e+09,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.""")
kinetics: Arrhenius(A=(5.95846e+09,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC3C(=C2)C13(63) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC3C(=C2)C13(63) origin: Intra_R_Add_Endocyclic

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -27.05 -17.33 -11.49 -7.60 -2.72 0.21 4.13 6.10
k(T): -37.76 -25.37 -17.92 -12.96 -6.74 -3.01 1.98 4.49

kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(53.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(67.891,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -15.17 -8.42 -4.36 -1.66 1.73 3.77 6.50 7.88
k(T): -14.18 -7.68 -3.77 -1.16 2.10 4.07 6.70 8.03

kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(36.869,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(35.513,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2C=CC3=CC2C13(80) origin: Intra_R_Add_Endocyclic
tested:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2C=CC3=CC2C13(80) origin: Intra_R_Add_Endocyclic

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -59.93 -40.64 -29.08 -21.38 -11.79 -6.05 1.56 5.34
k(T): -56.49 -38.05 -27.01 -19.66 -10.50 -5.02 2.25 5.85

kinetics: Arrhenius(A=(6.50724e+19,'s^-1'), n=-0.859, Ea=(106.547,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 6.0""")
kinetics: Arrhenius(A=(6.50724e+19,'s^-1'), n=-0.859, Ea=(101.822,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 6.0""")
Identical kinetics comments:
kinetics: Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.
Multiplied by reaction path degeneracy 6.0

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic
tested:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -8.89 -3.16 0.28 2.58 5.46 7.19 9.52 10.69
k(T): -8.00 -2.50 0.81 3.02 5.79 7.46 9.70 10.83

kinetics: Arrhenius(A=(1.49409e+13,'s^-1'), n=0.283, Ea=(31.249,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(1.49409e+13,'s^-1'), n=0.283, Ea=(30.033,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic.
Multiplied by reaction path degeneracy 3.0

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

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

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

Non-identical kinetics! ❌
original:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> C1#CC=CC=C1(10) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> C1#CC=CC=C1(10) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -0.08 1.35 2.27 2.92 3.80 4.39 5.31 5.86
k(T): 0.84 2.04 2.82 3.38 4.15 4.67 5.49 6.00

kinetics: Arrhenius(A=(4050,'cm^3/(mol*s)'), n=2.7, Ea=(6.009,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing in family Disproportionation. Multiplied by reaction path degeneracy 6.0""")
kinetics: Arrhenius(A=(4050,'cm^3/(mol*s)'), n=2.7, Ea=(4.743,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing in family Disproportionation. Multiplied by reaction path degeneracy 6.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing in family Disproportionation.
Multiplied by reaction path degeneracy 6.0

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): 5.77 5.83 5.88 5.92 5.97 6.02 6.10 6.16
k(T): -7.44 -4.08 -2.05 -0.69 1.02 2.06 3.46 4.18

kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(18.137,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 58.9 to 75.9 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 58.9 to 75.9 kJ/mol to match endothermicity of reaction.

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

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

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

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

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

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

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

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

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

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C=1(26) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C=1(26) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -23.85 -16.37 -11.81 -8.71 -4.74 -2.29 1.16 3.02
k(T): -21.38 -14.52 -10.33 -7.48 -3.82 -1.55 1.66 3.39

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(38.554,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 160.8 to 161.3 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(35.17,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 160.8 to 161.3 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0

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

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

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

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

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

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

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

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

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

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

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

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

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2=CC(=C1)C=C2(60) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2=CC(=C1)C=C2(60) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -58.83 -42.48 -32.69 -26.16 -18.02 -13.15 -6.68 -3.47
k(T): -56.32 -40.60 -31.18 -24.91 -17.08 -12.40 -6.18 -3.09

kinetics: Arrhenius(A=(1.57744e+14,'cm^3/(mol*s)'), n=-0.55, Ea=(90.142,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 372.6 to 377.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(1.57744e+14,'cm^3/(mol*s)'), n=-0.55, Ea=(86.692,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 358.9 to 362.7 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 372.6 to 377.2 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 358.9 to 362.7 kJ/mol to match endothermicity of reaction.

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

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

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

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2=CC(C=1)C=C2(64) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2=CC(C=1)C=C2(64) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -10.56 -6.40 -3.83 -2.06 0.24 1.70 3.82 5.01
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=(20.31,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 79.4 to 85.0 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(16.86,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 79.4 to 85.0 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 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) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71) origin: Disproportionation

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

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

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

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

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

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

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 3.01 3.89 4.50 4.96 5.63 6.11 6.92 7.46
k(T): -19.49 -12.98 -9.00 -6.29 -2.81 -0.64 2.42 4.08

kinetics: Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(2.336,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 9.0""")
kinetics: Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(33.226,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 9.0 Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 9.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 9.0
Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC=C1C=C2(81) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC=C1C=C2(81) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -66.15 -47.97 -37.08 -29.82 -20.77 -15.35 -8.15 -4.56
k(T): -63.63 -46.08 -35.57 -28.56 -19.82 -14.59 -7.64 -4.19

kinetics: Arrhenius(A=(1.57744e+14,'cm^3/(mol*s)'), n=-0.55, Ea=(100.182,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 417.9 to 419.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(1.57744e+14,'cm^3/(mol*s)'), n=-0.55, Ea=(96.732,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 404.3 to 404.7 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 417.9 to 419.2 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 404.3 to 404.7 kJ/mol to match endothermicity of reaction.

Details Observables Test Case: Aromatics Comparison

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

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:59
Current: Execution time (DD:HH:MM:SS): 00:00:01:57
Reference: Memory used: 892.54 MB
Current: Memory used: 892.48 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 239 reactions.
Test model has 239 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1588 reactions.
Test model has 1591 reactions. ❌
The original model has 2 reactions that the tested model does not have. ❌
rxn: CC(C[CH]COO)OO(118) <=> CC(CC[CH]OO)OO(133) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(118) <=> C[C](CCCOO)OO(132) origin: intra_H_migration
The tested model has 5 reactions that the original model does not have. ❌
rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(CCC=O)OO(116) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(=O)CCCOO(112) origin: intra_H_migration
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC([O])CC(C)OO(110) + CC([O])CCCOO(122) origin: Peroxyl_Disproportionation
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CC(O)CCCOO(152) origin: Peroxyl_Termination
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CCCOO(112) + CC(O)CC(C)OO(143) origin: Peroxyl_Termination

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

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 3.54 4.28 4.73 5.02 5.39 5.62 5.91 6.06
k(T): 8.02 7.64 7.35 7.11 6.75 6.48 5.99 5.64

kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(4.064,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R in family Peroxyl_Disproportionation.""")
kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(-0.265,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing in family Peroxyl_Disproportionation.""")
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R in family Peroxyl_Disproportionation.
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing in family Peroxyl_Disproportionation.

Details Observables Test Case: liquid_oxidation Comparison

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

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:03
Current: Execution time (DD:HH:MM:SS): 00:00:01:03
Reference: Memory used: 896.08 MB
Current: Memory used: 896.99 MB

nitrogen Failed Core Comparison ❌

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

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=N(105) <=> H2(6) + HNCO(64) origin: Disproportionation
tested:
rxn: H(3) + [O]C=N(105) <=> H2(6) + HNCO(64) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H2CN(56) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation
tested:
rxn: H2CN(56) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCNH(58) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation
tested:
rxn: HCNH(58) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NCO(66) + [O]C=N(105) <=> HNCO(64) + HNCO(64) origin: Disproportionation
tested:
rxn: NCO(66) + [O]C=N(105) <=> HNCO(64) + HNCO(64) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=O(116) <=> H2(6) + CO2(12) origin: Disproportionation
tested:
rxn: H(3) + [O]C=O(116) <=> H2(6) + CO2(12) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NH(T)(45) + [O]C=O(116) <=> NH2(41) + CO2(12) origin: Disproportionation
tested:
rxn: NH(T)(45) + [O]C=O(116) <=> NH2(41) + CO2(12) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(116) + H2CN(56) <=> CO2(12) + H2CNH(61) origin: Disproportionation
tested:
rxn: [O]C=O(116) + H2CN(56) <=> CO2(12) + H2CNH(61) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(116) + HCNH(58) <=> CO2(12) + H2CNH(61) origin: Disproportionation
tested:
rxn: [O]C=O(116) + HCNH(58) <=> CO2(12) + H2CNH(61) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NH2(41) + [O]C=O(116) <=> NH3(40) + CO2(12) origin: Disproportionation
tested:
rxn: NH2(41) + [O]C=O(116) <=> NH3(40) + CO2(12) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: N(37) + [O]C=O(116) <=> NH(T)(45) + CO2(12) origin: Disproportionation
tested:
rxn: N(37) + [O]C=O(116) <=> NH(T)(45) + CO2(12) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NO(38) + [O]C=O(116) <=> HNO(48) + CO2(12) origin: Disproportionation
tested:
rxn: NO(38) + [O]C=O(116) <=> HNO(48) + CO2(12) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NCO(66) + [O]C=O(116) <=> CO2(12) + HNCO(64) origin: Disproportionation
tested:
rxn: NCO(66) + [O]C=O(116) <=> CO2(12) + HNCO(64) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

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: H(3) + [O]C=N(105) <=> H2(6) + HNCO(64) origin: Disproportionation
tested:
rxn: H(3) + [O]C=N(105) <=> H2(6) + HNCO(64) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H2CN(56) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation
tested:
rxn: H2CN(56) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCNH(58) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation
tested:
rxn: HCNH(58) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NCO(66) + [O]C=N(105) <=> HNCO(64) + HNCO(64) origin: Disproportionation
tested:
rxn: NCO(66) + [O]C=N(105) <=> HNCO(64) + HNCO(64) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=O(116) <=> H2(6) + CO2(12) origin: Disproportionation
tested:
rxn: H(3) + [O]C=O(116) <=> H2(6) + CO2(12) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NH(T)(45) + [O]C=O(116) <=> NH2(41) + CO2(12) origin: Disproportionation
tested:
rxn: NH(T)(45) + [O]C=O(116) <=> NH2(41) + CO2(12) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(116) + H2CN(56) <=> CO2(12) + H2CNH(61) origin: Disproportionation
tested:
rxn: [O]C=O(116) + H2CN(56) <=> CO2(12) + H2CNH(61) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(116) + HCNH(58) <=> CO2(12) + H2CNH(61) origin: Disproportionation
tested:
rxn: [O]C=O(116) + HCNH(58) <=> CO2(12) + H2CNH(61) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NH2(41) + [O]C=O(116) <=> NH3(40) + CO2(12) origin: Disproportionation
tested:
rxn: NH2(41) + [O]C=O(116) <=> NH3(40) + CO2(12) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: N(37) + [O]C=O(116) <=> NH(T)(45) + CO2(12) origin: Disproportionation
tested:
rxn: N(37) + [O]C=O(116) <=> NH(T)(45) + CO2(12) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NO(38) + [O]C=O(116) <=> HNO(48) + CO2(12) origin: Disproportionation
tested:
rxn: NO(38) + [O]C=O(116) <=> HNO(48) + CO2(12) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NCO(66) + [O]C=O(116) <=> CO2(12) + HNCO(64) origin: Disproportionation
tested:
rxn: NCO(66) + [O]C=O(116) <=> CO2(12) + HNCO(64) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CN(67) + [O]C=N(105) <=> HCN(57) + HNCO(64) origin: Disproportionation
tested:
rxn: CN(67) + [O]C=N(105) <=> HCN(57) + HNCO(64) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CN(67) + [O]C=O(116) <=> CO2(12) + HCN(57) origin: Disproportionation
tested:
rxn: CN(67) + [O]C=O(116) <=> CO2(12) + HCN(57) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Details Observables Test Case: NC Comparison

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

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:45
Current: Execution time (DD:HH:MM:SS): 00:00:01:46
Reference: Memory used: 772.96 MB
Current: Memory used: 771.72 MB

oxidation Failed Core Comparison ❌

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

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C[CH]C(37) <=> CH2CO(25) + propane(1) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C[CH]C(37) <=> CH2CO(25) + propane(1) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCO(14) + CH2CHO(34) <=> CH2O(18) + CH2CO(25) origin: Disproportionation
tested:
rxn: HCO(14) + CH2CHO(34) <=> CH2O(18) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2(17) + CH2CHO(34) <=> CH3(19) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH2(17) + CH2CHO(34) <=> CH3(19) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCCO(32) + CH2CHO(34) <=> CH2CO(25) + CH2CO(25) origin: Disproportionation
tested:
rxn: HCCO(32) + CH2CHO(34) <=> CH2CO(25) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: C2H3(26) + CH2CHO(34) <=> CH2CO(25) + C2H4(27) origin: Disproportionation
tested:
rxn: C2H3(26) + CH2CHO(34) <=> CH2CO(25) + C2H4(27) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH3(19) + CH2CHO(34) <=> CH4(28) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH3(19) + CH2CHO(34) <=> CH4(28) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2OH(30) + CH2CHO(34) <=> CH3OH(31) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH2OH(30) + CH2CHO(34) <=> CH3OH(31) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + CH2CHO(34) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2CHO(34) + CH2CHO(34) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + CH3CO(33) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2CHO(34) + CH3CO(33) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C2H5(29) <=> CH2CO(25) + C2H6(36) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C2H5(29) <=> CH2CO(25) + C2H6(36) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: C2H(20) + CH2CHO(34) <=> C2H2(21) + CH2CO(25) origin: Disproportionation
tested:
rxn: C2H(20) + CH2CHO(34) <=> C2H2(21) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]CC(38) <=> CH2CO(25) + propane(1) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]CC(38) <=> CH2CO(25) + propane(1) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]CCOO(150) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]CCOO(150) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C[CH]C(37) <=> CO2(13) + propane(1) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C[CH]C(37) <=> CO2(13) + propane(1) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]CC(38) <=> CO2(13) + propane(1) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]CC(38) <=> CO2(13) + propane(1) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCO(14) + [O]C=O(56) <=> CO2(13) + CH2O(18) origin: Disproportionation
tested:
rxn: HCO(14) + [O]C=O(56) <=> CO2(13) + CH2O(18) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2(17) <=> CO2(13) + CH3(19) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH2(17) <=> CO2(13) + CH3(19) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + HCCO(32) <=> CO2(13) + CH2CO(25) origin: Disproportionation
tested:
rxn: [O]C=O(56) + HCCO(32) <=> CO2(13) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H3(26) <=> CO2(13) + C2H4(27) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C2H3(26) <=> CO2(13) + C2H4(27) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH3(19) <=> CO2(13) + CH4(28) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH3(19) <=> CO2(13) + CH4(28) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2OH(30) <=> CO2(13) + CH3OH(31) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH2OH(30) <=> CO2(13) + CH3OH(31) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2CHO(34) <=> CO2(13) + CH3CHO(35) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH2CHO(34) <=> CO2(13) + CH3CHO(35) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH3CO(33) <=> CO2(13) + CH3CHO(35) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH3CO(33) <=> CO2(13) + CH3CHO(35) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H5(29) <=> CO2(13) + C2H6(36) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C2H5(29) <=> CO2(13) + C2H6(36) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=O(56) <=> H2(6) + CO2(13) origin: Disproportionation
tested:
rxn: H(3) + [O]C=O(56) <=> H2(6) + CO2(13) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H(20) <=> CO2(13) + C2H2(21) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C2H(20) <=> CO2(13) + C2H2(21) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]CCOO(150) <=> CO2(13) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]CCOO(150) <=> CO2(13) + CCCOO(145) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + CC[O](76) <=> H2(6) + CH3CHO(35) origin: Disproportionation
tested:
rxn: H(3) + CC[O](76) <=> H2(6) + CH3CHO(35) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.48 5.55 5.61 5.65 5.73 5.78 5.88 5.95
k(T): 11.21 9.85 9.05 8.52 7.87 7.50 7.03 6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2(17) + CC[O](76) <=> CH3(19) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2(17) + CC[O](76) <=> CH3(19) + CH3CHO(35) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.48 5.55 5.61 5.65 5.73 5.78 5.88 5.95
k(T): 11.21 9.85 9.05 8.52 7.87 7.50 7.03 6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH3(19) + CC[O](76) <=> CH4(28) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH3(19) + CC[O](76) <=> CH4(28) + CH3CHO(35) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.48 5.55 5.61 5.65 5.73 5.78 5.88 5.95
k(T): 11.21 9.85 9.05 8.52 7.87 7.50 7.03 6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

oxidation Failed Edge Comparison ❌

Original model has 230 species.
Test model has 230 species. ✅
Original model has 1526 reactions.
Test model has 1524 reactions. ❌
The original model has 2 reactions that the tested model does not have. ❌
rxn: H(3) + O=CO(205) <=> H2(6) + [O]C=O(56) origin: H_Abstraction
rxn: [O]C=O(56) + C2H6(36) <=> O=CO(205) + C2H5(29) origin: H_Abstraction

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C[CH]C(37) <=> CH2CO(25) + propane(1) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C[CH]C(37) <=> CH2CO(25) + propane(1) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCO(14) + CH2CHO(34) <=> CH2O(18) + CH2CO(25) origin: Disproportionation
tested:
rxn: HCO(14) + CH2CHO(34) <=> CH2O(18) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2(17) + CH2CHO(34) <=> CH3(19) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH2(17) + CH2CHO(34) <=> CH3(19) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCCO(32) + CH2CHO(34) <=> CH2CO(25) + CH2CO(25) origin: Disproportionation
tested:
rxn: HCCO(32) + CH2CHO(34) <=> CH2CO(25) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: C2H3(26) + CH2CHO(34) <=> CH2CO(25) + C2H4(27) origin: Disproportionation
tested:
rxn: C2H3(26) + CH2CHO(34) <=> CH2CO(25) + C2H4(27) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH3(19) + CH2CHO(34) <=> CH4(28) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH3(19) + CH2CHO(34) <=> CH4(28) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2OH(30) + CH2CHO(34) <=> CH3OH(31) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH2OH(30) + CH2CHO(34) <=> CH3OH(31) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + CH2CHO(34) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2CHO(34) + CH2CHO(34) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + CH3CO(33) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2CHO(34) + CH3CO(33) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C2H5(29) <=> CH2CO(25) + C2H6(36) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C2H5(29) <=> CH2CO(25) + C2H6(36) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: C2H(20) + CH2CHO(34) <=> C2H2(21) + CH2CO(25) origin: Disproportionation
tested:
rxn: C2H(20) + CH2CHO(34) <=> C2H2(21) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]CC(38) <=> CH2CO(25) + propane(1) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]CC(38) <=> CH2CO(25) + propane(1) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]CCOO(150) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]CCOO(150) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C[CH]C(37) <=> CO2(13) + propane(1) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C[CH]C(37) <=> CO2(13) + propane(1) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]CC(38) <=> CO2(13) + propane(1) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]CC(38) <=> CO2(13) + propane(1) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCO(14) + [O]C=O(56) <=> CO2(13) + CH2O(18) origin: Disproportionation
tested:
rxn: HCO(14) + [O]C=O(56) <=> CO2(13) + CH2O(18) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2(17) <=> CO2(13) + CH3(19) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH2(17) <=> CO2(13) + CH3(19) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + HCCO(32) <=> CO2(13) + CH2CO(25) origin: Disproportionation
tested:
rxn: [O]C=O(56) + HCCO(32) <=> CO2(13) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H3(26) <=> CO2(13) + C2H4(27) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C2H3(26) <=> CO2(13) + C2H4(27) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH3(19) <=> CO2(13) + CH4(28) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH3(19) <=> CO2(13) + CH4(28) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2OH(30) <=> CO2(13) + CH3OH(31) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH2OH(30) <=> CO2(13) + CH3OH(31) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2CHO(34) <=> CO2(13) + CH3CHO(35) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH2CHO(34) <=> CO2(13) + CH3CHO(35) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH3CO(33) <=> CO2(13) + CH3CHO(35) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH3CO(33) <=> CO2(13) + CH3CHO(35) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H5(29) <=> CO2(13) + C2H6(36) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C2H5(29) <=> CO2(13) + C2H6(36) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=O(56) <=> H2(6) + CO2(13) origin: Disproportionation
tested:
rxn: H(3) + [O]C=O(56) <=> H2(6) + CO2(13) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H(20) <=> CO2(13) + C2H2(21) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C2H(20) <=> CO2(13) + C2H2(21) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]CCOO(150) <=> CO2(13) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]CCOO(150) <=> CO2(13) + CCCOO(145) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + CC[O](76) <=> H2(6) + CH3CHO(35) origin: Disproportionation
tested:
rxn: H(3) + CC[O](76) <=> H2(6) + CH3CHO(35) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.48 5.55 5.61 5.65 5.73 5.78 5.88 5.95
k(T): 11.21 9.85 9.05 8.52 7.87 7.50 7.03 6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2(17) + CC[O](76) <=> CH3(19) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2(17) + CC[O](76) <=> CH3(19) + CH3CHO(35) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.48 5.55 5.61 5.65 5.73 5.78 5.88 5.95
k(T): 11.21 9.85 9.05 8.52 7.87 7.50 7.03 6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH3(19) + CC[O](76) <=> CH4(28) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH3(19) + CC[O](76) <=> CH4(28) + CH3CHO(35) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.48 5.55 5.61 5.65 5.73 5.78 5.88 5.95
k(T): 11.21 9.85 9.05 8.52 7.87 7.50 7.03 6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C[C](C)OO(66) <=> CO2(13) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C[C](C)OO(66) <=> CO2(13) + CC(C)OO(54) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]C(C)OO(58) <=> CO2(13) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]C(C)OO(58) <=> CO2(13) + CC(C)OO(54) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]OO(71) <=> CO2(13) + COO(63) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]OO(71) <=> CO2(13) + COO(63) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C[C](C)OO(66) <=> CH2CO(25) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C[C](C)OO(66) <=> CH2CO(25) + CC(C)OO(54) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]C(C)OO(58) <=> CH2CO(25) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]C(C)OO(58) <=> CH2CO(25) + CC(C)OO(54) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [CH2]OO(71) + CH2CHO(34) <=> COO(63) + CH2CO(25) origin: Disproportionation
tested:
rxn: [CH2]OO(71) + CH2CHO(34) <=> COO(63) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]C=C(112) <=> CO2(13) + C=CC(41) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]C=C(112) <=> CO2(13) + C=CC(41) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C=[C]C(113) <=> CO2(13) + C=CC(41) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C=[C]C(113) <=> CO2(13) + C=CC(41) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH]=CC(114) <=> CO2(13) + C=CC(41) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH]=CC(114) <=> CO2(13) + C=CC(41) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]C=C(112) <=> CH2CO(25) + C=CC(41) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]C=C(112) <=> CH2CO(25) + C=CC(41) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C=[C]C(113) <=> CH2CO(25) + C=CC(41) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C=[C]C(113) <=> CH2CO(25) + C=CC(41) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH]=CC(114) <=> CH2CO(25) + C=CC(41) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH]=CC(114) <=> CH2CO(25) + C=CC(41) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C[CH]COO(120) <=> CO2(13) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C[CH]COO(120) <=> CO2(13) + CCCOO(145) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CC[CH]OO(159) <=> CO2(13) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CC[CH]OO(159) <=> CO2(13) + CCCOO(145) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C[CH]COO(120) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C[CH]COO(120) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + CC[CH]OO(159) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation
tested:
rxn: CH2CHO(34) + CC[CH]OO(159) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]COO(52) <=> H2(6) + O=COO(177) origin: Disproportionation
tested:
rxn: H(3) + [O]COO(52) <=> H2(6) + O=COO(177) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + O=[C]OO(191) <=> CO2(13) + O=COO(177) origin: Disproportionation
tested:
rxn: [O]C=O(56) + O=[C]OO(191) <=> CO2(13) + O=COO(177) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCO(14) + [O]COO(52) <=> CH2O(18) + O=COO(177) origin: Disproportionation
tested:
rxn: HCO(14) + [O]COO(52) <=> CH2O(18) + O=COO(177) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2(17) + [O]COO(52) <=> O=COO(177) + CH3(19) origin: Disproportionation
tested:
rxn: CH2(17) + [O]COO(52) <=> O=COO(177) + CH3(19) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C2H(20) <=> O=COO(177) + C2H2(21) origin: Disproportionation
tested:
rxn: [O]COO(52) + C2H(20) <=> O=COO(177) + C2H2(21) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + HCCO(32) <=> O=COO(177) + CH2CO(25) origin: Disproportionation
tested:
rxn: [O]COO(52) + HCCO(32) <=> O=COO(177) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: O=[C]OO(191) + CH2CHO(34) <=> O=COO(177) + CH2CO(25) origin: Disproportionation
tested:
rxn: O=[C]OO(191) + CH2CHO(34) <=> O=COO(177) + CH2CO(25) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C2H3(26) <=> O=COO(177) + C2H4(27) origin: Disproportionation
tested:
rxn: [O]COO(52) + C2H3(26) <=> O=COO(177) + C2H4(27) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH3(19) + [O]COO(52) <=> O=COO(177) + CH4(28) origin: Disproportionation
tested:
rxn: CH3(19) + [O]COO(52) <=> O=COO(177) + CH4(28) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2OH(30) + [O]COO(52) <=> O=COO(177) + CH3OH(31) origin: Disproportionation
tested:
rxn: CH2OH(30) + [O]COO(52) <=> O=COO(177) + CH3OH(31) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + CH2CHO(34) <=> O=COO(177) + CH3CHO(35) origin: Disproportionation
tested:
rxn: [O]COO(52) + CH2CHO(34) <=> O=COO(177) + CH3CHO(35) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + CH3CO(33) <=> O=COO(177) + CH3CHO(35) origin: Disproportionation
tested:
rxn: [O]COO(52) + CH3CO(33) <=> O=COO(177) + CH3CHO(35) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C2H5(29) <=> O=COO(177) + C2H6(36) origin: Disproportionation
tested:
rxn: [O]COO(52) + C2H5(29) <=> O=COO(177) + C2H6(36) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C[CH]C(37) <=> O=COO(177) + propane(1) origin: Disproportionation
tested:
rxn: [O]COO(52) + C[CH]C(37) <=> O=COO(177) + propane(1) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]CC(38) <=> O=COO(177) + propane(1) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH2]CC(38) <=> O=COO(177) + propane(1) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C[C](C)OO(66) <=> O=COO(177) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: [O]COO(52) + C[C](C)OO(66) <=> O=COO(177) + CC(C)OO(54) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]C(C)OO(58) <=> O=COO(177) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH2]C(C)OO(58) <=> O=COO(177) + CC(C)OO(54) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [CH2]OO(71) + [O]COO(52) <=> O=COO(177) + COO(63) origin: Disproportionation
tested:
rxn: [CH2]OO(71) + [O]COO(52) <=> O=COO(177) + COO(63) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]C=C(112) <=> O=COO(177) + C=CC(41) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH2]C=C(112) <=> O=COO(177) + C=CC(41) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.90 5.96 6.00 6.04 6.10 6.14 6.23 6.29
k(T): 8.73 8.08 7.70 7.46 7.16 6.99 6.79 6.71

kinetics: Arrhenius(A=(5.42568e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 4.0""")
kinetics: Arrhenius(A=(5.42568e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 4.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 4.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C=[C]C(113) <=> O=COO(177) + C=CC(41) origin: Disproportionation
tested:
rxn: [O]COO(52) + C=[C]C(113) <=> O=COO(177) + C=CC(41) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH]=CC(114) <=> O=COO(177) + C=CC(41) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH]=CC(114) <=> O=COO(177) + C=CC(41) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C[CH]COO(120) <=> O=COO(177) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]COO(52) + C[CH]COO(120) <=> O=COO(177) + CCCOO(145) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + CC[CH]OO(159) <=> O=COO(177) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]COO(52) + CC[CH]OO(159) <=> O=COO(177) + CCCOO(145) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]CCOO(150) <=> O=COO(177) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH2]CCOO(150) <=> O=COO(177) + CCCOO(145) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: O=[C]OO(191) + [O]COO(52) <=> O=COO(177) + O=COO(177) origin: Disproportionation
tested:
rxn: O=[C]OO(191) + [O]COO(52) <=> O=COO(177) + O=COO(177) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]OOC(130) <=> CO2(13) + COOC(93) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]OOC(130) <=> CO2(13) + COOC(93) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]OOC(130) <=> CH2CO(25) + COOC(93) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]OOC(130) <=> CH2CO(25) + COOC(93) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]OOC(130) <=> O=COO(177) + COOC(93) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH2]OOC(130) <=> O=COO(177) + COOC(93) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C[CH]OO(65) <=> CO2(13) + CCOO(169) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C[CH]OO(65) <=> CO2(13) + CCOO(169) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]COO(53) <=> CO2(13) + CCOO(169) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]COO(53) <=> CO2(13) + CCOO(169) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C[CH]OO(65) <=> CH2CO(25) + CCOO(169) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C[CH]OO(65) <=> CH2CO(25) + CCOO(169) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]COO(53) <=> CH2CO(25) + CCOO(169) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]COO(53) <=> CH2CO(25) + CCOO(169) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.30 5.36 5.40 5.44 5.50 5.54 5.63 5.68
k(T): 8.13 7.48 7.10 6.85 6.56 6.39 6.19 6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C[CH]OO(65) <=> O=COO(177) + CCOO(169) origin: Disproportionation
tested:
rxn: [O]COO(52) + C[CH]OO(65) <=> O=COO(177) + CCOO(169) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]COO(53) <=> O=COO(177) + CCOO(169) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH2]COO(53) <=> O=COO(177) + CCOO(169) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.60 5.66 5.70 5.74 5.80 5.84 5.93 5.98
k(T): 8.43 7.78 7.40 7.15 6.86 6.69 6.49 6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Details Observables Test Case: Oxidation Comparison

The following observables did not match:

❌ Observable species [OH] varied by more than 0.500 on average between old model OH(5) and new model OH(5) in condition 1.

⚠️ The following reaction conditions had some discrepancies:
Condition 1:
Reactor Type: IdealGasReactor
Reaction Time: 100 s
T0: 725 K
P0: 10 bar
Initial Mole Fractions: {'CCC': 0.05405405405405405, '[O][O]': 0.1891891891891892, 'N#N': 0.7567567567567568}

oxidation Failed Observable Testing ❌
Errors occurred during observable testing ⚠️ WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:40
Current: Execution time (DD:HH:MM:SS): 00:00:00:41
Reference: Memory used: 892.20 MB
Current: Memory used: 887.32 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

Non-identical kinetics! ❌
original:
rxn: SH(21) + HOSO(17) <=> SO2(15) + H2S(1) origin: Disproportionation
tested:
rxn: SH(21) + HOSO(17) <=> SO2(15) + H2S(1) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.06 5.32 5.52 5.68 5.94 6.14 6.51 6.76
k(T): 6.64 6.51 6.47 6.47 6.54 6.62 6.82 7.00

kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(-2.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: SO(14) + HOSO(17) <=> SO2(15) + HSO(19) origin: Disproportionation
tested:
rxn: SO(14) + HOSO(17) <=> SO2(15) + HSO(19) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.06 5.32 5.52 5.68 5.94 6.14 6.51 6.76
k(T): 6.64 6.51 6.47 6.47 6.54 6.62 6.82 7.00

kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(-2.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: SH(21) + OS=[SH](78) <=> H2S(1) + SS=O(60) origin: Disproportionation
tested:
rxn: SH(21) + OS=[SH](78) <=> H2S(1) + SS=O(60) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.06 5.32 5.52 5.68 5.94 6.14 6.51 6.76
k(T): 6.64 6.51 6.47 6.47 6.54 6.62 6.82 7.00

kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(-2.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HSS(35) + HOSO(17) <=> SO2(15) + HSSH(36) origin: Disproportionation
tested:
rxn: HSS(35) + HOSO(17) <=> SO2(15) + HSSH(36) origin: Disproportionation

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 5.06 5.32 5.52 5.68 5.94 6.14 6.51 6.76
k(T): 6.64 6.51 6.47 6.47 6.54 6.62 6.82 7.00

kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(-2.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.

Details Observables Test Case: SO2 Comparison

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

sulfur Passed Observable Testing ✅

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:25
Current: Execution time (DD:HH:MM:SS): 00:00:00:25
Reference: Memory used: 949.07 MB
Current: Memory used: 949.56 MB

superminimal Passed Core Comparison ✅

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

superminimal Passed Edge Comparison ✅

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

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:18
Current: Execution time (DD:HH:MM:SS): 00:00:02:55
Reference: Memory used: 2337.26 MB
Current: Memory used: 2495.65 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

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

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

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

Details Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

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

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:30:23
Current: Execution time (DD:HH:MM:SS): 00:00:18:40
Reference: Memory used: 2633.13 MB
Current: Memory used: 3347.17 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 35 species. ✅
Original model has 181 reactions.
Test model has 121 reactions. ❌
The original model has 7 species that the tested model does not have. ❌
spc: CCCC(C)O(47)
spc: CCCCCO
spc: CC=O(87)
spc: CCCC=O(88)
spc: [CH2]CCC(C)O(93)
spc: CC=CC(C)OO(97)
spc: CC(CC(C)OO)OO
The tested model has 7 species that the original model does not have. ❌
spc: CCH2
spc: [CH2]CCC(9)
spc: C=CC(19)
spc: CC[CH]C(C)OO(32)
spc: C[CH]C(CC)OO(37)
spc: CC[CH]CCOO(74)
spc: [CH2]CCCCOO(76)
The original model has 86 reactions that the tested model does not have. ❌
rxn: [O]O(13) + [CH2]CCCC(12) <=> CCCCCOO(78) origin: R_Recombination
rxn: [OH](24) + [OH](24) <=> OO(23) origin: R_Recombination
rxn: oxygen(1) + O(42) <=> [OH](24) + [O]O(13) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCCC(12) <=> OO(23) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: OO(23) + CCCCCO[O](61) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](24) + CCC(CC)OO(27) <=> O(42) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> O(42) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: OO(23) + CCC(CC)OO(27) <=> [OH](24) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2]CCCC(12) + CCCCCO[O](61) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](24) + CCCC(C)OO(26) <=> O(42) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: CCCC(C)OO(26) + CCCCCOO(78) <=> O(42) + CCCC(C)[O](44) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(26) <=> [OH](24) + O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(26) <=> [O]O(13) + O(42) + CCCC(C)[O](44) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + CCCCCO[O](61) origin: H_Abstraction
rxn: [OH](24) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: OO(23) + CCCCCOO(78) <=> [OH](24) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + OO(23) <=> [OH](24) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC=O(87) + [CH2]CC(5) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](44) <=> [CH2]CCC(C)O(93) origin: intra_H_migration
rxn: [CH3](10) + CCCC=O(88) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](44) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(47) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](44) <=> oxygen(1) + CCCC(C)O(47) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCC(C)O(47) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)O(47) origin: H_Abstraction
rxn: O(42) + C=CCCC(17) <=> CCCC(C)O(47) origin: 1,3_Insertion_ROR
rxn: [OH](24) + CCCC(C)O(47) <=> O(42) + CCCC(C)[O](44) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(47) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)O(47) <=> OO(23) + CCCC(C)[O](44) origin: H_Abstraction
rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> CC(CC(C)OO)O[O](100) origin: R_Recombination
rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> [O]O(13) + CC=CC(C)OO(97) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)O(47) origin: Disproportionation
rxn: [OH](24) + CCC(CC)OO(27) <=> O(42) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> [CH2]CC(CC)OO(32) + CCCC(C)O(47) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [OH](24) + CCCCC[O](79) <=> CCCCCOO(78) origin: R_Recombination
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](24) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)OO(27) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCOO(78) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + C[CH]CCCOO(75) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + C[CH]CCCOO(75) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + C[CH]CCCOO(75) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]CCCOO(75) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCCOO(75) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> C[CH]CCCOO(75) + CCCC(C)O(47) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)OO(27) + CCCCCOO(78) <=> O(42) + CCC([O])CC(41) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OO(27) <=> [O]O(13) + O(42) + CCC([O])CC(41) origin: Bimolec_Hydroperoxide_Decomposition
The tested model has 26 reactions that the original model does not have. ❌
rxn: C[CH]C(CC)OO(37) <=> CCC(CC)O[O](21) origin: intra_H_migration
rxn: [O]O(13) + C[CH]C(CC)OO(37) <=> oxygen(1) + CCC(CC)OO(26) origin: H_Abstraction
rxn: OO(23) + C[CH]C(CC)OO(37) <=> [O]O(13) + CCC(CC)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCC(CC)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCC(CC)OO(26) <=> CCC(CC)O[O](21) + CCC(CC)OO(26) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCC(CC)OO(26) <=> C[CH]C(CC)OO(37) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]C(CC)OO(37) <=> C=CCCC(18) + CCC(CC)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]C(CC)OO(37) <=> C=CCCC(18) + CCC(CC)OO(26) origin: Disproportionation
rxn: CC[CH]C(C)OO(32) <=> CCCC(C)O[O](22) origin: intra_H_migration
rxn: [O]O(13) + CC[CH]C(C)OO(32) <=> oxygen(1) + CCCC(C)OO(27) origin: H_Abstraction
rxn: OO(23) + CC[CH]C(C)OO(32) <=> [O]O(13) + CCCC(C)OO(27) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(27) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(27) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCC(C)OO(27) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCC(CC)OO(26) <=> CCC(CC)O[O](21) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)OO(27) <=> CC[CH]C(C)OO(32) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC[CH]C(C)OO(32) <=> C=CCCC(18) + CCCC(C)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]C(C)OO(32) <=> C=CCCC(18) + CCCC(C)OO(27) origin: Disproportionation
rxn: CC[CH]C(C)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(27) origin: H_Abstraction
rxn: CCCCCO[O](61) <=> [CH2]CCCCOO(76) origin: intra_H_migration
rxn: CC[CH]CCOO(74) <=> CCCCCO[O](61) origin: intra_H_migration
rxn: C[CH2](6) + [CH2]CC(5) <=> pentane(2) origin: R_Recombination
rxn: C[CH]CCC(11) <=> C[CH2](6) + C=CC(19) origin: R_Addition_MultipleBond
rxn: [CH3](10) + [CH2]CCC(9) <=> pentane(2) origin: R_Recombination

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 107 species.
Test model has 77 species. ❌
Original model has 545 reactions.
Test model has 260 reactions. ❌
The original model has 30 species that the tested model does not have. ❌
spc: CCCCCO
spc: [CH2]COO(80)
spc: [CH2]CCOO(81)
spc: [CH2]OO(82)
spc: [CH2]CCCOO(83)
spc: CCCC[CH]OO(84)
spc: CCCCO
spc: CCC(C)O
spc: CC=O(87)
spc: CCCC=O(88)
spc: CCCCO(89)
spc: CC[CH]C(C)O(90)
spc: [CH2]C(O)CCC(91)
spc: C[CH]CC(C)O(92)
spc: [CH2]CCC(C)O(93)
spc: C[CH]CCOO(94)
spc: [CH2]C(C)C(C)OO(95)
spc: CC1CC(C)O1(96)
spc: CC=CC(C)OO(97)
spc: C=CCC(C)OO(98)
spc: CC([O])CC(C)O(99)
spc: CC(CC(C)OO)OO
spc: CCCCCOOOO(101)
spc: CCCC(C)OOO(102)
spc: CCCCCO(103)
spc: CCC[CH]CO(104)
spc: CCCCCOOO
spc: OOO(106)
spc: CCC(CC)OOO(107)
spc: CCCCCOOO(108)
The original model has 285 reactions that the tested model does not have. ❌
rxn: [O]O(13) + [CH2]CCCC(12) <=> CCCCCOO(78) origin: R_Recombination
rxn: [OH](24) + [OH](24) <=> OO(23) origin: R_Recombination
rxn: oxygen(1) + O(42) <=> [OH](24) + [O]O(13) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCCC(12) <=> OO(23) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: OO(23) + CCCCCO[O](61) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](24) + CCC(CC)OO(27) <=> O(42) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> O(42) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: OO(23) + CCC(CC)OO(27) <=> [OH](24) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [CH2]CCCC(12) + CCCCCO[O](61) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](24) + CCCC(C)OO(26) <=> O(42) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: CCCC(C)OO(26) + CCCCCOO(78) <=> O(42) + CCCC(C)[O](44) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(26) <=> [OH](24) + O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OO(26) <=> [O]O(13) + O(42) + CCCC(C)[O](44) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + CCCCCO[O](61) origin: H_Abstraction
rxn: [OH](24) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: OO(23) + CCCCCOO(78) <=> [OH](24) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + OO(23) <=> [OH](24) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CC=O(87) + [CH2]CC(5) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](44) <=> [CH2]CCC(C)O(93) origin: intra_H_migration
rxn: [CH3](10) + CCCC=O(88) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](44) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(47) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](44) <=> oxygen(1) + CCCC(C)O(47) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCC(C)O(47) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)O(47) origin: H_Abstraction
rxn: O(42) + C=CCCC(17) <=> CCCC(C)O(47) origin: 1,3_Insertion_ROR
rxn: [OH](24) + CCCC(C)O(47) <=> O(42) + CCCC(C)[O](44) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(47) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)O(47) <=> OO(23) + CCCC(C)[O](44) origin: H_Abstraction
rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> CC(CC(C)OO)O[O](100) origin: R_Recombination
rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> [O]O(13) + CC=CC(C)OO(97) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)O(47) origin: Disproportionation
rxn: [OH](24) + CCC(CC)OO(27) <=> O(42) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> [CH2]CC(CC)OO(32) + CCCC(C)O(47) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [OH](24) + CCCCC[O](79) <=> CCCCCOO(78) origin: R_Recombination
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](24) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)OO(27) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCOO(78) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [O]O(13) + C[CH]CCCOO(75) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + C[CH]CCCOO(75) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + C[CH]CCCOO(75) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]CCCOO(75) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCCOO(75) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> C[CH]CCCOO(75) + CCCC(C)O(47) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)OO(27) + CCCCCOO(78) <=> O(42) + CCC([O])CC(41) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OO(27) <=> [O]O(13) + O(42) + CCC([O])CC(41) origin: Bimolec_Hydroperoxide_Decomposition
rxn: [H](8) + [OH](24) <=> O(42) origin: R_Recombination
rxn: [CH2](3) + CCCCOO(55) <=> CCCCCOO(78) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCCCOO(55) <=> CCCCCOO(78) origin: 1,2_Insertion_carbene
rxn: [H](8) + CCCCCO[O](61) <=> CCCCCOO(78) origin: R_Recombination
rxn: [CH2]COO(80) + [CH2]CC(5) <=> CCCCCOO(78) origin: R_Recombination
rxn: C[CH2](6) + [CH2]CCOO(81) <=> CCCCCOO(78) origin: R_Recombination
rxn: [H](8) + CC[CH]CCOO(74) <=> CCCCCOO(78) origin: R_Recombination
rxn: [CH2]OO(82) + [CH2]CCC(9) <=> CCCCCOO(78) origin: R_Recombination
rxn: [H](8) + CCC[CH]COO(73) <=> CCCCCOO(78) origin: R_Recombination
rxn: [CH3](10) + [CH2]CCCOO(83) <=> CCCCCOO(78) origin: R_Recombination
rxn: [H](8) + C[CH]CCCOO(75) <=> CCCCCOO(78) origin: R_Recombination
rxn: [H](8) + CCCC[CH]OO(84) <=> CCCCCOO(78) origin: R_Recombination
rxn: [H](8) + [CH2]CCCCOO(76) <=> CCCCCOO(78) origin: R_Recombination
rxn: [CH2](3) + CCCC[O](85) <=> CCCC(C)[O](44) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCC(C)[O](86) <=> CCCC(C)[O](44) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCC(C)[O](86) <=> CCCC(C)[O](44) origin: 1,2_Insertion_carbene
rxn: [H](8) + CCCC(C)=O(34) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](44) <=> CCC[C](C)O(89) origin: intra_H_migration
rxn: CC[CH]C(C)O(90) <=> CCCC(C)[O](44) origin: intra_H_migration
rxn: CCCC(C)[O](44) <=> [CH2]C(O)CCC(91) origin: intra_H_migration
rxn: CCCC(C)[O](44) <=> C[CH]CC(C)O(92) origin: intra_H_migration
rxn: [H](8) + [O]O(13) <=> OO(23) origin: R_Recombination
rxn: [CH2](3) + C[CH]CCOO(94) <=> C[CH]CC(C)OO(37) origin: 1,2_Insertion_carbene
rxn: [CH2]C(C)C(C)OO(95) <=> C[CH]CC(C)OO(37) origin: 1,2_shiftC
rxn: C[CH]CC(C)OO(37) <=> [OH](24) + CC1CC(C)O1(96) origin: Cyclic_Ether_Formation
rxn: [H](8) + CC=CC(C)OO(97) <=> C[CH]CC(C)OO(37) origin: R_Addition_MultipleBond
rxn: [H](8) + C=CCC(C)OO(98) <=> C[CH]CC(C)OO(37) origin: R_Addition_MultipleBond
rxn: C[CH]OO(56) + C=CC(18) <=> C[CH]CC(C)OO(37) origin: R_Addition_MultipleBond
rxn: CC[CH]C(C)OO(35) <=> C[CH]CC(C)OO(37) origin: intra_H_migration
rxn: [CH2]CCC(C)OO(38) <=> C[CH]CC(C)OO(37) origin: intra_H_migration
rxn: C[CH]CC(C)OO(37) <=> CCC[C](C)OO(58) origin: intra_H_migration
rxn: C[CH]CC(C)OO(37) <=> [CH2]C(CCC)OO(36) origin: intra_H_migration
rxn: C[CH]CC(C)OO(37) <=> CC([O])CC(C)O(99) origin: intra_OH_migration
rxn: [O]O(13) + CC[CH]CCOO(74) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCC[CH]COO(73) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCC[CH]OO(84) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CCCCOO(76) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: oxygen(1) + CCCC(C)[O](44) <=> [O]O(13) + CCCC(C)=O(34) origin: Disproportionation
rxn: oxygen(1) + CCCC(C)[O](44) <=> CCCC(C)OO[O](49) origin: R_Recombination
rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> [O]O(13) + C=CCC(C)OO(98) origin: Disproportionation
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + O(42) + CCCCC=O(72) origin: Peroxyl_Termination
rxn: [O]O(13) + CCCCCO[O](61) <=> CCCCCOOOO(101) origin: R_Recombination
rxn: OO(23) + CC[CH]CCOO(74) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + CCC[CH]COO(73) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCCCOO(78) <=> OO(23) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: OO(23) + [CH2]CCCCOO(76) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](44) <=> OO(23) + CCCC(C)=O(34) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](44) <=> CCCC(C)OOO(102) origin: R_Recombination
rxn: C=CC[CH]C(64) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation
rxn: C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation
rxn: C=CC[CH]C(64) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=CCCC(17) + CCC(CC)O[O](22) <=> [CH2]C=CCC(66) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC(=O)CC(30) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCC(O)CC(46) origin: Peroxyl_Termination
rxn: CC[CH]CCOO(74) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)O[O](22) <=> CCCC(C)=O(34) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCC(CC)OO(27) origin: Disproportionation
rxn: C=CC[CH]C(64) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)O[O](21) <=> [CH2]C=CCC(66) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)=O(34) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCC(C)O(47) origin: Peroxyl_Termination
rxn: CC[CH]CCOO(74) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)O[O](21) <=> CCCC(C)=O(34) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCC(C)OO(26) origin: Disproportionation
rxn: [OH](24) + CCC(CC)OO(27) <=> O(42) + CC[C](CC)OO(52) origin: H_Abstraction
rxn: [OH](24) + CCC(CC)OO(27) <=> O(42) + C[CH]C(CC)OO(31) origin: H_Abstraction
rxn: CC[C](CC)OO(52) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> CC[C](CC)OO(52) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> C[CH]C(CC)OO(31) + CCCC(C)O(47) origin: H_Abstraction
rxn: C[CH]CC(C)OO(37) + CCC(CC)OO(27) <=> CC[C](CC)OO(52) + CCCC(C)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(74) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCC[CH]COO(73) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: [OH](24) + CCCC(C)OO(26) <=> O(42) + CCC[C](C)OO(58) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> O(42) + CC[CH]C(C)OO(35) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> O(42) + [CH2]C(CCC)OO(36) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> O(42) + [CH2]CCC(C)OO(38) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(26) <=> CCC[C](C)OO(58) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(26) <=> CC[CH]C(C)OO(35) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(26) <=> [CH2]C(CCC)OO(36) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(26) <=> [CH2]CCC(C)OO(38) + CCCC(C)O(47) origin: H_Abstraction
rxn: C[CH]CC(C)OO(37) + CCCC(C)OO(26) <=> CCC[C](C)OO(58) + CCCC(C)OO(26) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(36) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(38) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + C=CC[CH]C(64) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + [CH2]C=CCC(66) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + [CH2]CCC=C(67) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + C=[C]CCC(68) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + [CH]=CCCC(69) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> [CH2]C(O)CCC(91) origin: R_Addition_MultipleBond
rxn: [OH](24) + C=CCCC(17) <=> CCC[CH]CO(104) origin: R_Addition_MultipleBond
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + CC[CH]CCOO(74) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + CCC[CH]COO(73) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + [CH2]CCCCOO(76) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)[O](44) <=> O(42) + CCCC(C)=O(34) origin: Disproportionation
rxn: C=CC[CH]C(64) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=CCCC(17) + CCCCCO[O](61) <=> [CH2]C=CCC(66) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: O(42) + C=CCCC(17) <=> CCCCCO(103) origin: 1,3_Insertion_ROR
rxn: [CH2]CCCC(12) + CC[CH]CCOO(74) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCC[CH]COO(73) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC[CH]OO(84) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCCC(12) + [CH2]CCCCOO(76) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]CCOO(74) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC[CH]COO(73) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC[CH]OO(84) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCCOO(76) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> C=CC[CH]C(64) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> [CH2]C=CCC(66) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> [CH2]CCC=C(67) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)O(47) <=> C=CCCC(17) + CCCC(C)[O](44) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)O(47) <=> C=CCCC(17) + CCCC(C)[O](44) origin: H_Abstraction
rxn: C=CC[CH]C(64) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CC(C)OO(37) <=> [CH2]C=CCC(66) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CC[CH]CCOO(74) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCO[O](61) <=> CCCC(C)=O(34) + CCCCCOO(78) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CC[CH]CCOO(74) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCC[CH]COO(73) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCCC[CH]OO(84) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> [CH2]CCCCOO(76) + CCCC(C)O(47) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CCCC(C)=O(34) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)O[O](21) + CCC(CC)OO[O](48) <=> oxygen(1) + CCCC(C)[O](44) + CCC(CC)O[O](22) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCC(C)OO[O](49) <=> oxygen(1) + CCCC(C)[O](44) + CCCC(C)O[O](21) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCOO[O](105) <=> oxygen(1) + CCCC(C)[O](44) + CCCCCO[O](61) origin: Peroxyl_Disproportionation
rxn: OO(23) + OOO(106) <=> [O]O(13) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCC(CC)OO(27) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OOO(107) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCC(C)OO(26) <=> [O]O(13) + O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OOO(102) <=> [O]O(13) + O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOOO(108) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCC(C)OOO(102) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCCCOOO(108) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](21) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCCCOOO(108) <=> O(42) + CCCC(C)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOOO(108) <=> O(42) + CCCCCO[O](61) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition

Details Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

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

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:34
Current: Execution time (DD:HH:MM:SS): 00:00:00:34
Reference: Memory used: 737.47 MB
Current: Memory used: 736.56 MB

fragment Passed Core Comparison ✅

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

fragment Passed Edge Comparison ✅

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

Details Observables Test Case: fragment Comparison

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

fragment Passed Observable Testing ✅
Errors occurred during observable testing ⚠️ WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:47
Current: Execution time (DD:HH:MM:SS): 00:00:03:23
Reference: Memory used: 2473.45 MB
Current: Memory used: 2508.66 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

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

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

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

Details Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

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

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅
Errors occurred during observable testing ⚠️ WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:32
Current: Execution time (DD:HH:MM:SS): 00:00:00:32
Reference: Memory used: 899.19 MB
Current: Memory used: 899.31 MB

minimal_surface Passed Core Comparison ✅

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

minimal_surface Passed Edge Comparison ✅

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

Details Observables Test Case: minimal_surface Comparison

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

minimal_surface Passed Observable Testing ✅

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Nora-Khalil commented Apr 9, 2026

An update: after discussion with @rwest, it was found that the cross_validate method in family.py differs from the way it's fits the node when "leaving-one-out".

To do: will have to keep the cross_validate method and the new BM fitting algorithm proposed in this PR consistent.

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These changes look good to me.

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rwest commented Apr 10, 2026

Thanks for reviewing, @mjohnson541 .
Do you think my last commit, changing the cross_validate method to match the _make_rule method, makes sense?

rwest and others added 12 commits April 10, 2026 00:06
@rwest
Minor refactor of kinetics _make_rule and rate averaging comments.
8deab1c
@rwest
Minor refactor of kinetics _make_rule: outdent an "if True:" block
d262550 
The previous commit refactoring had made this block of code
always run, so in this commit I remove the "if" statement and
reduce the indentation level. Looks like many lines have changed
but it's only whitespace.
@rwest
Don't trust Blowers-Masel rate rule with abs(n) > 5.0
1d5455b 
These are usually a consequence of trying to fit some reactions
that don't seem to follow Blowers-Masel enthalpy-dependence.

Matt had suggested this in 226af17
but then removed it in d012688.
@davidfarinajr @rwest
ArrheniusBM.get_activation_energy can cope with negative E0
3e5253a 
Negative E0 values don't make a lot of sense physically,
but might be encountered when doing an optimization.

Commit message by Richard, in 2025, while rebasing.
Original code by David in 2021.
@rwest
Reuse dHrxn since we're in a loop.
0fa20ee 
It's also useful later.
@davidfarinajr @rwest
Better starting guesses for optimization of lnA, n, E0.
7817c92 
When doing a least squares optimization of the Blowers Masel parameters,
we were using initial guesses of lnA = 1, n = 1, and E0 = w0/10.
We now use values derived from the Arrhenius parameters of the reactions
in question.

Commit message by Richard when rebasing in 2025.
Code changes by David in 2021.
@rwest
Simplify and hopefully optimize exponential in fitting.
ae48f6e
@davidfarinajr @rwest
Revised Blowers-Masel ArrheniusBM fitting.
dd64341 
If fitted E0 exceeds the w0 then try again,
and gradually increase the w0 up to 5 times.

Use kJ/mol for w0 and E0.

Commit message by Richard when rebasing in 2025.
Original changes by David Farina in 2021.
@rwest
modifying BM fitting so w0 is always at least 2 E0
d49b569
@rwest
ArrheniuschargeTransferBM.get_activation_energy can cope with negativ…
2fc779a 
…e E0

Like the commit 
ArrheniusBM.get_activation_energy can cope with negative E0
but for ArrheniuschargeTransferBM because we have horrible
code duplication issues.
@rwest
Update ArrheniusChargeTransferBM.fit_to_reactions
b6ddb4d 
These changes mirror those made to the ArrheniusBM.fit_to_reactions
so look there for detailed commit messages explaining the changes.
This, unfortunately, is a bunch of duplicate code.
@rwest
Handle negative E0 in ArrheniusBM and ArrheniusChargeTransferBM by ad…
98ac807 
…justing activation energy calculation.

A negative intrinsic barrier height is not very physical
given Blowers and Masels original derivation
but it could be encountered in some cases of optimization etc.
This choice of what to do when E0 < 0 seems as good as any.
It is continuous and monotonic when gradually decreasing E0 past E0 = 0. And it allows E0 < 0 values to actually change the resulting Ea values, and for the latter to go negative.
(but not more negative that E0).

Beware code duplication here - need to do things twice.
rwest and others added 7 commits April 10, 2026 00:06
@rwest
Refactor ArrheniusBM and ArrheniusChargeTransferBM
3b1461a 
To improve activation energy calculations for negative E0 scenarios.
These changes shouldn't actually change the result.
Just some slight code optimization (eg. x*x instead of x**2)
and simplification (eg. do (x/y) instead of (2*x)/(2*y))

Beware of code duplication.
@rwest
Use constants.R instead of 8.314 or 8.314472
3422d0b
@rwest
Fix w0 bug in Blowers-Masel fitting.
42718a8 
We changed the w0, but not the instance of it that's used inside the 
objective function inside the fitting loop.

(Beware code duplication in ArrheniusBM and ArrheniusChargeTransferBM)
@rwest
Simplify some array slicing for leave-one-out selection.
1590699 
For the leave-one-out selection of reactions from rs,
replace 
    rs[list(set(range(len(rs))) - {i})]
with 
    np.delete(rs, i)
(which returns a copy)
@Nora-Khalil @rwest
Refactoring to avoid AttributeError in _make_rule
3d0b9b1
@rwest
Update the cross_validate method to match the _make_rule method, for …
5cbdf83 
…fitting kinetics.

I tried using a helper function that could be re-used, but it started to get too messy 
and complicated. This unfortunately requires continued maintenance keeping three
different bits of code in sync doing the same thing, eg. rejecting BM fits when abs(n)>5
or E0<0.
@rwest @claude
Modernize display.py IPython detection
d9ab313 
Replace deprecated InteractiveShell.initialized() with get_ipython(),
the canonical way to detect an active IPython/Jupyter session.
Also update the docstring to drop the legacy --pylab reference.

Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
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