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Update charge for Val5, and N#2929

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kirkbadger18 wants to merge 2 commits intoReactionMechanismGenerator:mainfrom
kirkbadger18:update_charge_Val5
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Update charge for Val5, and N#2929
kirkbadger18 wants to merge 2 commits intoReactionMechanismGenerator:mainfrom
kirkbadger18:update_charge_Val5

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@kirkbadger18 kirkbadger18 commented Apr 17, 2026

I am creating four families of reactions for manipulating bonds with charge separation across them. These are the four families I am adding in RMG-database PR #719:

famfig

This requires a Val5 atom type (but N is the current intended case) having a positive charge, and another R!H having a negative charge. I suppose Val6 could have this positive charge too, but doesn't seem chemically relevant to me. As part of the reaction template the Val5 must decrement charge, and the negative charge atom must increment charge. Currently increment and decrement charge are implemented for R!H, but not Val5, or N (Or any of the more specific types). Here I have implemented increment and decrement charge for Val5 and N.

Are there any test cases I should be thinking about, and implementing?

@kirkbadger18 kirkbadger18 mentioned this pull request Apr 17, 2026
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github-actions bot commented Apr 17, 2026

Regression Testing Results

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

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:54
Current: Execution time (DD:HH:MM:SS): 00:00:00:55
Reference: Memory used: 810.24 MB
Current: Memory used: 810.34 MB

aromatics Passed Core Comparison ✅

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

aromatics Failed Edge Comparison ❌

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

Non-identical thermo! ❌
original: [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: [CH]1C2C=CC3=CC2C13
tested: [CH]1C2C=CC3=CC2C13

Hf(300K) S(300K) Cp(300K) Cp(400K) Cp(500K) Cp(600K) Cp(800K) Cp(1000K) Cp(1500K)
200.28 76.10 25.91 33.35 40.28 46.48 56.24 62.60 71.29
144.26 70.81 25.26 32.45 39.06 44.87 53.78 59.67 69.60

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_4_4_ene_1) + polycyclic(s3_4_6_ene_1) + polycyclic(s3_4_6_diene_1_5) - ring(Cyclobutane) - ring(Cyclobutene) - ring(Cyclohexene) + radical(cyclobutane)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_4_4_ene_1) + Estimated bicyclic component: polycyclic(s2_4_6_ane) - ring(Cyclohexane) - ring(Cyclobutane) + ring(Cyclohexene) + ring(Cyclobutene) + polycyclic(s3_4_6_ene_1) - ring(Cyclobutene) - ring(Cyclobutane) - ring(Cyclohexene) + radical(cyclobutane)

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -59.93 -40.64 -29.08 -21.38 -11.79 -6.05 1.56 5.34
k(T): -25.05 -14.47 -8.15 -3.94 1.29 4.42 8.54 10.57

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=(58.664,'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): 00:00:01:56
Reference: Memory used: 892.54 MB
Current: Memory used: 892.17 MB

liquid_oxidation Passed Core Comparison ✅

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

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1588 reactions.
Test model has 1591 reactions. ❌
The original model has 4 reactions that the tested model does not have. ❌
rxn: C[CH]CC(C)OO(32) <=> CCC[C](C)OO(78) origin: intra_H_migration
rxn: CCCC[CH]OO(102) <=> C[CH]CCCOO(63) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(118) <=> CC(CC[CH]OO)OO(133) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(118) <=> C[C](CCCOO)OO(132) origin: intra_H_migration
The tested model has 7 reactions that the original model does not have. ❌
rxn: C[CH]CC(C)OO(31) <=> [OH](22) + CCCC(C)=O(28) origin: intra_H_migration
rxn: C[CH]CCCOO(63) <=> [OH](22) + CCCCC=O(60) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(CCC=O)OO(116) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(=O)CCCOO(112) origin: intra_H_migration
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC([O])CC(C)OO(110) + CC([O])CCCOO(122) origin: Peroxyl_Disproportionation
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CC(O)CCCOO(152) origin: Peroxyl_Termination
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CCCOO(112) + CC(O)CC(C)OO(143) origin: Peroxyl_Termination

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): 00:00:01:02
Reference: Memory used: 896.08 MB
Current: Memory used: 896.34 MB

nitrogen Failed Core Comparison ❌

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

nitrogen Failed Edge Comparison ❌

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Details Observables Test Case: NC Comparison

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

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:45
Current: Execution time (DD:HH:MM:SS): 00:00:01:41
Reference: Memory used: 772.96 MB
Current: Memory used: 771.52 MB

oxidation Failed Core Comparison ❌

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

oxidation Failed Edge Comparison ❌

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Details Observables Test Case: Oxidation Comparison

The following observables did not match:

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

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

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

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:40
Current: Execution time (DD:HH:MM:SS): 00:00:00:41
Reference: Memory used: 892.20 MB
Current: Memory used: 892.28 MB

sulfur Passed Core Comparison ✅

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

sulfur Failed Edge Comparison ❌

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

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

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

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

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

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

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

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

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

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

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

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

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

Details Observables Test Case: SO2 Comparison

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

sulfur Passed Observable Testing ✅

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:25
Current: Execution time (DD:HH:MM:SS): 00:00:00:24
Reference: Memory used: 949.07 MB
Current: Memory used: 941.07 MB

superminimal Passed Core Comparison ✅

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

superminimal Passed Edge Comparison ✅

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

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:18
Current: Execution time (DD:HH:MM:SS): 00:00:03:01
Reference: Memory used: 2337.26 MB
Current: Memory used: 2499.23 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): 00:00:12:24
Reference: Memory used: 2633.13 MB
Current: Memory used: 2739.39 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 145 reactions. ❌
The original model has 4 species that the tested model does not have. ❌
spc: CH3
spc: CCCC(C)O(47)
spc: CCCC=O(88)
spc: [CH2]CCC(C)O(93)
The tested model has 4 species that the original model does not have. ❌
spc: CCH2
spc: CC[CH]CCOO(64)
spc: [CH2]CCCCOO(66)
spc: CC1CC(C)O1(96)
The original model has 52 reactions that the tested model does not have. ❌
rxn: oxygen(1) + O(42) <=> [OH](24) + [O]O(13) origin: H_Abstraction
rxn: [OH](24) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](24) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: CCCC(C)[O](44) <=> [CH2]CCC(C)O(93) origin: intra_H_migration
rxn: [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) + 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: 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: [CH2]CC(CC)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> [CH2]CC(CC)OO(32) + CCCC(C)O(47) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](24) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: 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
The tested model has 16 reactions that the original model does not have. ❌
rxn: C[CH2](6) + [CH2]CC(5) <=> pentane(2) origin: R_Recombination
rxn: CCCCCO[O](61) <=> [CH2]CCCCOO(66) origin: intra_H_migration
rxn: [O]O(13) + [CH2]CCCCOO(66) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + [CH2]CCCCOO(66) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + [CH2]CCCCOO(66) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]CCCCOO(66) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCCOO(66) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CCOO(64) <=> CCCCCO[O](61) origin: intra_H_migration
rxn: [O]O(13) + CC[CH]CCOO(64) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + CC[CH]CCOO(64) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + CC[CH]CCOO(64) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC[CH]CCOO(64) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]CCOO(64) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CC(C)OO(37) <=> [OH](24) + CC1CC(C)O1(96) origin: Cyclic_Ether_Formation

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 107 species.
Test model has 99 species. ❌
Original model has 545 reactions.
Test model has 380 reactions. ❌
The original model has 8 species that the tested model does not have. ❌
spc: CCCCCOOOO(101)
spc: CCCC(C)OOO(102)
spc: CCCCCO(103)
spc: CCC[CH]CO(104)
spc: CCCCCOOO
spc: OOO(106)
spc: CCC(CC)OOO(107)
spc: CCCCCOOO(108)
The original model has 165 reactions that the tested model does not have. ❌
rxn: oxygen(1) + O(42) <=> [OH](24) + [O]O(13) origin: H_Abstraction
rxn: [OH](24) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) 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: [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: [CH2]CCCC(12) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
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: [O]O(13) + CCCC(C)O(47) <=> OO(23) + CCCC(C)[O](44) origin: H_Abstraction
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: 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: [CH2]CC(CC)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](24) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: [H](8) + [OH](24) <=> O(42) origin: R_Recombination
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + O(42) + CCCCC=O(72) origin: Peroxyl_Termination
rxn: [O]O(13) + CCCCCO[O](61) <=> CCCCCOOOO(101) origin: R_Recombination
rxn: [O]O(13) + CCCC(C)[O](44) <=> OO(23) + CCCC(C)=O(34) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](44) <=> 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: CCCC(C)[O](44) + CCCC(C)O[O](21) <=> CCCC(C)=O(34) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[C](CC)OO(52) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]CC(C)OO(37) + CCC(CC)OO(27) <=> CC[C](CC)OO(52) + CCCC(C)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: 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: 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) + 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: 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: CC[CH]CCOO(74) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CCCC(C)=O(34) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)O[O](21) + CCC(CC)OO[O](48) <=> oxygen(1) + CCCC(C)[O](44) + CCC(CC)O[O](22) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCC(C)OO[O](49) <=> oxygen(1) + CCCC(C)[O](44) + CCCC(C)O[O](21) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCOO[O](105) <=> oxygen(1) + CCCC(C)[O](44) + CCCCCO[O](61) origin: Peroxyl_Disproportionation
rxn: OO(23) + OOO(106) <=> [O]O(13) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCC(CC)OO(27) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OOO(107) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCC(C)OO(26) <=> [O]O(13) + O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OOO(102) <=> [O]O(13) + O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOOO(108) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCC(C)OOO(102) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCCCOOO(108) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](21) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCCCOOO(108) <=> O(42) + CCCC(C)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOOO(108) <=> O(42) + CCCCCO[O](61) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition

Details Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

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

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:34
Current: Execution time (DD:HH:MM:SS): 00:00:00:33
Reference: Memory used: 737.47 MB
Current: Memory used: 736.67 MB

fragment Passed Core Comparison ✅

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

fragment Passed Edge Comparison ✅

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

Details Observables Test Case: fragment Comparison

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

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

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:47
Current: Execution time (DD:HH:MM:SS): 00:00:03:25
Reference: Memory used: 2473.45 MB
Current: Memory used: 2519.54 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

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

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

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

Details Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

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

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

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:32
Current: Execution time (DD:HH:MM:SS): 00:00:00:33
Reference: Memory used: 899.19 MB
Current: Memory used: 891.97 MB

minimal_surface Passed Core Comparison ✅

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

minimal_surface Passed Edge Comparison ✅

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

Details Observables Test Case: minimal_surface Comparison

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

minimal_surface Passed Observable Testing ✅

beep boop this comment was written by a bot 🤖

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sevyharris commented Apr 20, 2026

Hey @kirkbadger18 do you have any example reactions that match the Surface_Abstraction_Charge_Separation family? (or really any of the new families) I didn't see any in the training folder and it would be helpful to have a few smiles/adjacency list examples for testing/debugging purposes.

As for the specific tests to consider, you could try adding one of these new families as a family test like the example here:

RMG-Py/test/rmgpy/data/kinetics/familyTest.py

Line 588 in 9a5490a

def test_intra_substitution_s_isomerization(self):

I think running RMG on some big, complicated nitrogen systems is also a good way to test this because it's likely to come up with weird examples of families/different parts of RMG not playing nicely together.

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sevyharris commented Apr 20, 2026

Also, I tried running a NH3 combustion mechanism on this branch and the database one ReactionMechanismGenerator/RMG-database#719 and got this error:

input.txt

Error: Error when loading reaction family '/home/moon/rmg/RMG-database/input/kinetics/families/Surface_Abstraction_Charge_Separation'
Traceback (most recent call last):
  File "/home/moon/rmg/RMG-Py/rmg.py", line 4, in <module>
    __main__.main()
  File "/home/moon/rmg/RMG-Py/rmgpy/__main__.py", line 102, in main
    rmg.execute(**kwargs)
  File "/home/moon/rmg/RMG-Py/rmgpy/rmg/main.py", line 802, in execute
    requires_rms = self.initialize(**kwargs)
  File "/home/moon/rmg/RMG-Py/rmgpy/rmg/main.py", line 569, in initialize
    self.load_database()
  File "/home/moon/rmg/RMG-Py/rmgpy/rmg/main.py", line 402, in load_database
    self.database.load(
  File "/home/moon/rmg/RMG-Py/rmgpy/data/rmg.py", line 100, in load
    self.load_kinetics(os.path.join(path, 'kinetics'),
  File "/home/moon/rmg/RMG-Py/rmgpy/data/rmg.py", line 171, in load_kinetics
    self.kinetics.load(path,
  File "/home/moon/rmg/RMG-Py/rmgpy/data/kinetics/database.py", line 125, in load
    self.load_families(os.path.join(path, 'families'), families, depositories)
  File "/home/moon/rmg/RMG-Py/rmgpy/data/kinetics/database.py", line 233, in load_families
    family.load(family_path, self.local_context, self.global_context, depository_labels=depositories)
  File "/home/moon/rmg/RMG-Py/rmgpy/data/kinetics/family.py", line 689, in load
    self.forward_template.products = self.generate_product_template(self.forward_template.reactants)
  File "/home/moon/rmg/RMG-Py/rmgpy/data/kinetics/family.py", line 1042, in generate_product_template
    product_structure = self.apply_recipe(reactant_structure, forward=True, unique=False)
  File "/home/moon/rmg/RMG-Py/rmgpy/data/kinetics/family.py", line 1368, in apply_recipe
    self.forward_recipe.apply_forward(reactant_structure, unique)
  File "/home/moon/rmg/RMG-Py/rmgpy/data/kinetics/family.py", line 530, in apply_forward
    return self._apply(struct, True, unique)
  File "/home/moon/rmg/RMG-Py/rmgpy/data/kinetics/family.py", line 498, in _apply
    atom.apply_action(['LOSE_CHARGE', label, 1])
  File "rmgpy/molecule/group.py", line 465, in rmgpy.molecule.group.GroupAtom.apply_action
  File "rmgpy/molecule/group.py", line 486, in rmgpy.molecule.group.GroupAtom.apply_action
  File "rmgpy/molecule/group.py", line 397, in rmgpy.molecule.group.GroupAtom._lose_charge
rmgpy.exceptions.ActionError: Unable to update GroupAtom due to LOSE_CHARGE action: Unknown atom type produced from set "[<AtomType "Val5">]".

If you give me an example reaction, I can help debug it.

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@kirkbadger18 @sevyharris