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Introducing general halocarbon and PFAS-related thermo libraries (tak…#720

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Introducing general halocarbon and PFAS-related thermo libraries (tak…#720
Nora-Khalil wants to merge 1 commit intomainfrom
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@Nora-Khalil Nora-Khalil commented Apr 16, 2026

…en from various sources like literature and collaboration with the Goldsmith group at Brown University)

Description:

  • NCSU_2025_revised.py : thermo for 123 species involved in thermal destruction of perfluorinated carboxylic acids (PFCAs) using computational quantum chemistry and ideal-gas statistical mechanics. Partition functions were obtained from the results of calculations at the G4 level for species up to C4 in length and M06-2X-D3(0)/def2-QZVPP for species C5 to C8 in length. The 1D hindered-rotor approximation was used to correct for torsional modes in the larger species. Ideal-gas thermochemistry was computed and fitted to 7-parameter NASA polynomials over a 200–2500 K temperature range. Source: Thermochemistry of Species in Gas-Phase Thermal Oxidation of C2 to C8 Perfluorinated Carboxylic Acids, Hrishikesh Ram, Thomas P. Sadej, C. Claire Murphy, Tim J. Mallo, and Phillip R. Westmoreland, The Journal of Physical Chemistry A 2024 128 (7), 1313-1326
    DOI: 10.1021/acs.jpca.3c06937

  • C1_C2_Fluorine.py: thermo for 87 small-molecule H/C/O/F species. Electronic structure calculations were performed using the compound method ANL0, which was extended to use Fluorine. Source: Theory-Based Mechanism for Fluoromethane Combustion I: Thermochemistry and Abstraction Reactions. Siddha Sharma, Kento Abeywardane, and C. Franklin Goldsmith. The Journal of Physical Chemistry A 2023 127 (6), 1499-1511, DOI: 10.1021/acs.jpca.2c06623T

  • PFCA_thermo.py: thermo for halocarbon and PFAS-related species, retrieved from Franklin Goldsmith at Brown University. Thermo NASA polynomials calculated using various different methods or sourced from different places. Newly added comments should describe source of each entry. I believe this is the thermo they were using for a PFCA mechanism in the works.

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Regression Testing Results

WARNING:root:Initial mole fractions do not sum to one; normalizing.
⚠️ 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: 817.22 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]1C2=CC3C1C=CC23
tested: [CH]1C2=CC3C1C=CC23

Hf(300K) S(300K) Cp(300K) Cp(400K) Cp(500K) Cp(600K) Cp(800K) Cp(1000K) Cp(1500K)
167.21 73.60 28.78 36.79 44.00 50.25 59.65 65.52 74.04
169.15 73.17 31.27 38.45 44.76 50.28 59.14 65.47 72.92

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s3_4_5_ene_3) + polycyclic(s2_4_5_diene_1_5) + polycyclic(s2_5_5_diene_1_5) - ring(Cyclobutene) - ring(Cyclopentene) - ring(Cyclopentene) + radical(cyclopentene-allyl)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s3_4_5_ene_3) + polycyclic(s2_4_5_diene_1_5) + polycyclic(s3_5_5_ene_1) - ring(Cyclobutene) - ring(Cyclopentane) - ring(Cyclopentene) + 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]1C2=CC3C1C=CC23(62) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C=CC23(62) origin: Intra_R_Add_Endocyclic

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -46.27 -30.58 -21.19 -14.94 -7.15 -2.49 3.67 6.72
k(T): -47.51 -31.51 -21.94 -15.56 -7.62 -2.87 3.42 6.54

kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(86.724,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(88.43,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.

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): 00:00:01:59
Current: Execution time (DD:HH:MM:SS): 00:00:01:54
Reference: Memory used: 892.54 MB
Current: Memory used: 898.57 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 Passed Edge Comparison ✅

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1588 reactions.
Test model has 1588 reactions. ✅

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): 00:00:00:57
Reference: Memory used: 896.08 MB
Current: Memory used: 902.98 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): 00:00:01:35
Reference: Memory used: 772.96 MB
Current: Memory used: 783.99 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 ❌

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:40
Current: Execution time (DD:HH:MM:SS): 00:00:00:36
Reference: Memory used: 892.20 MB
Current: Memory used: 898.54 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

The following observables did not match:

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

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

sulfur Failed Observable Testing ❌

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:25
Current: Execution time (DD:HH:MM:SS): 00:00:00:22
Reference: Memory used: 949.07 MB
Current: Memory used: 942.68 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): 00:00:02:54
Reference: Memory used: 2337.26 MB
Current: Memory used: 2459.39 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): 00:00:18:34
Reference: Memory used: 2633.13 MB
Current: Memory used: 2829.01 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 189 reactions. ❌
The original model has 3 species that the tested model does not have. ❌
spc: CH3
spc: CCCC(C)O(47)
spc: CCCC=O(88)
The tested model has 3 species that the original model does not have. ❌
spc: CC[CH]CCOO(64)
spc: [CH2]CCCCOO(66)
spc: CC1CC(C)O1(87)
The original model has 19 reactions that the tested model does not have. ❌
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: C[CH]CCC(11) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> [CH2]CC(CC)OO(32) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> C[CH]CCCOO(75) + CCCC(C)O(47) origin: H_Abstraction
The tested model has 27 reactions that the original model does not have. ❌
rxn: CCCCCO[O](61) <=> [CH2]CCCCOO(66) origin: intra_H_migration
rxn: [O]O(13) + [CH2]CCCCOO(66) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + [CH2]CCCCOO(66) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]CCCCOO(66) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCCOO(66) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](25) + CCCCCOO(78) <=> O(42) + [CH2]CCCCOO(66) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(64) <=> CCCCCO[O](61) origin: intra_H_migration
rxn: [O]O(13) + CC[CH]CCOO(64) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + CC[CH]CCOO(64) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + pentane(2) <=> CC[CH]CC(7) + 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: CC[CH]CCOO(64) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(64) + pentane(2) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC[CH]CCOO(64) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]CCOO(64) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](25) + CCCCCOO(78) <=> O(42) + CC[CH]CCOO(64) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) <=> [OH](25) + CC1CC(C)O1(87) origin: Cyclic_Ether_Formation

RMS_CSTR_liquid_oxidation Passed Edge Comparison ✅

Original model has 107 species.
Test model has 107 species. ✅
Original model has 545 reactions.
Test model has 545 reactions. ✅

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 ✅

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mjohnson541
mjohnson541 reviewed Apr 17, 2026
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Looks good! Can you squash to clean up the commit log?

@Nora-Khalil
Introducing general halocarbon and PFAS-related thermo libraries (tak…
1ea99fe 
…en from various sources like literature and collaboration with the Goldsmith group at Brown University)

adding comments in PFCA_thermo.py to identify sources of each entry

providing name of library in python file
@Nora-Khalil Nora-Khalil force-pushed the halocarbon_and_PFAS_thermo_libs branch from fc06a1f to 1ea99fe Compare April 17, 2026 13:43
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Nora-Khalil commented Apr 17, 2026

squashed!

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Regression Testing Results

WARNING:root:Initial mole fractions do not sum to one; normalizing.
⚠️ 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): 00:00:00:52
Reference: Memory used: 810.24 MB
Current: Memory used: 818.07 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]1C2=CC3C1C=CC23
tested: [CH]1C2=CC3C1C=CC23

Hf(300K) S(300K) Cp(300K) Cp(400K) Cp(500K) Cp(600K) Cp(800K) Cp(1000K) Cp(1500K)
167.21 73.60 28.78 36.79 44.00 50.25 59.65 65.52 74.04
169.15 73.17 31.27 38.45 44.76 50.28 59.14 65.47 72.92

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s3_4_5_ene_3) + polycyclic(s2_4_5_diene_1_5) + polycyclic(s2_5_5_diene_1_5) - ring(Cyclobutene) - ring(Cyclopentene) - ring(Cyclopentene) + radical(cyclopentene-allyl)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s3_4_5_ene_3) + polycyclic(s2_4_5_diene_1_5) + polycyclic(s3_5_5_ene_1) - ring(Cyclobutene) - ring(Cyclopentane) - ring(Cyclopentene) + radical(cyclopentene-allyl)

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(1,3-Cyclohexadiene) + ring(1,4-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(1,3-Cyclohexadiene) + ring(1,4-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(1,3-Cyclohexadiene) + ring(1,4-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]1C2=CC3C1C=CC23(62) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C=CC23(62) origin: Intra_R_Add_Endocyclic

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -46.27 -30.58 -21.19 -14.94 -7.15 -2.49 3.67 6.72
k(T): -47.51 -31.51 -21.94 -15.56 -7.62 -2.87 3.42 6.54

kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(86.724,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(88.43,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.

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): 00:00:01:52
Reference: Memory used: 892.54 MB
Current: Memory used: 901.10 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 1588 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 2 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

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](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): 00:00:01:03
Current: Execution time (DD:HH:MM:SS): 00:00:01:03
Reference: Memory used: 896.08 MB
Current: Memory used: 903.35 MB

nitrogen Failed Core Comparison ❌

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

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 981 reactions. ❌

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

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

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

Non-identical kinetics! ❌
original:
rxn: 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): 00:00:01:45
Current: Execution time (DD:HH:MM:SS): 00:00:01:41
Reference: Memory used: 772.96 MB
Current: Memory used: 784.30 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 ❌

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:40
Current: Execution time (DD:HH:MM:SS): 00:00:00:39
Reference: Memory used: 892.20 MB
Current: Memory used: 898.31 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

The following observables did not match:

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

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

sulfur Failed Observable Testing ❌

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:25
Current: Execution time (DD:HH:MM:SS): 00:00:00:23
Reference: Memory used: 949.07 MB
Current: Memory used: 949.35 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): 00:00:02:16
Reference: Memory used: 2337.26 MB
Current: Memory used: 2447.21 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): 00:00:14:55
Reference: Memory used: 2633.13 MB
Current: Memory used: 2682.69 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 146 reactions. ❌
The original model has 8 species that the tested model does not have. ❌
spc: CH3
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 8 species that the original model does not have. ❌
spc: CCH2
spc: C=CC(18)
spc: C[CH]C(CC)OO(31)
spc: CC[CH]C(C)OO(35)
spc: [CH2]C(CCC)OO(36)
spc: [CH2]CCC(C)OO(38)
spc: CC[CH]CCOO(74)
spc: [CH2]CCCCOO(76)
The original model has 84 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: [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: 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 49 reactions that the original model does not have. ❌
rxn: C[CH]C(CC)OO(31) <=> CCC(CC)O[O](21) origin: intra_H_migration
rxn: [O]O(13) + C[CH]C(CC)OO(31) <=> oxygen(1) + CCC(CC)OO(25) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(25) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(25) origin: H_Abstraction
rxn: OO(23) + C[CH]C(CC)OO(31) <=> [O]O(13) + CCC(CC)OO(25) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCC(CC)OO(25) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCC(CC)OO(25) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCC(CC)OO(25) <=> C[CH]C(CC)OO(31) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]C(CC)OO(31) <=> C=CCCC(17) + CCC(CC)OO(25) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> C=CCCC(17) + CCC(CC)OO(25) origin: Disproportionation
rxn: C[CH]C(CC)OO(31) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(25) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) <=> CCCC(C)O[O](20) origin: intra_H_migration
rxn: [O]O(13) + CC[CH]C(C)OO(35) <=> oxygen(1) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(24) origin: H_Abstraction
rxn: OO(23) + CC[CH]C(C)OO(35) <=> [O]O(13) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)OO(24) <=> CC[CH]C(C)OO(35) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC[CH]C(C)OO(35) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]C(C)OO(35) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]C(C)OO(35) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CCCCCO[O](61) <=> [CH2]CCCCOO(76) origin: intra_H_migration
rxn: C[CH2](6) + [CH2]CC(5) <=> pentane(2) origin: R_Recombination
rxn: CC[CH]CCOO(74) <=> CCCCCO[O](61) origin: intra_H_migration
rxn: C[CH]CCC(11) <=> C[CH2](6) + C=CC(18) origin: R_Addition_MultipleBond
rxn: CCCC(C)O[O](20) <=> [CH2]C(CCC)OO(36) origin: intra_H_migration
rxn: [O]O(13) + [CH2]C(CCC)OO(36) <=> oxygen(1) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(36) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(36) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(24) origin: H_Abstraction
rxn: OO(23) + [CH2]C(CCC)OO(36) <=> [O]O(13) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(36) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(36) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(36) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [O]O(13) + C=CCCC(17) <=> [CH2]C(CCC)OO(36) origin: R_Addition_MultipleBond
rxn: [CH2]CCCC(12) + [CH2]C(CCC)OO(36) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]C(CCC)OO(36) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]C(CCC)OO(36) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(38) <=> CCCC(C)O[O](20) origin: intra_H_migration
rxn: [O]O(13) + [CH2]CCC(C)OO(38) <=> oxygen(1) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(38) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(38) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(24) origin: H_Abstraction
rxn: OO(23) + [CH2]CCC(C)OO(38) <=> [O]O(13) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(38) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(38) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(38) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]CCC(C)OO(38) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCC(C)OO(38) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]CCC(C)OO(38) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(24) origin: H_Abstraction

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 264 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 281 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: [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: 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: 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 ✅

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@Nora-Khalil @mjohnson541