GMTKN55 FH51
------------
References
^^^^^^^^^^
| GMTKN55: https://www.chemie.uni-bonn.de/grimme/de/software/gmtkn/gmtkn55
| L. Goerigk, A. Hansen. C. A. Bauer, S. Ehrlich, A. Najibi and S. Grimme in Phys. Chem. Chem. Phys., 2017: https://doi.org/10.1039/C7CP04913G

Molecules
^^^^^^^^^
H2O
1-pentene
CO_2NHC3H7_2
methylpyrrole
3-methylpentane
COCl2
C3H7NCO
H2S
pentadiene
C3H7SH
C4H9CO2H
C4H9NO2
H2
ax-methylcyclohexene
1-pentyne
methyl-d-valerolactone
methylpyrazole
methylcyclohexane
C3H7S_2
methylimidazole
HCON_C2H5_2
HCN
toluene
C4H9NCO
C4H9NH2
methylpyridine
C6H12O
hexyne
CO
C2H5CClCHCH3
butanediol
eq-methylcyclohexene
2-pentyne
HCO2C5H11
C2H5CO2CH3
C3H7CO2C2H3
hexandione
propylthiophene
dimethylbutane
methanol
methylfuran
C3H7NH2
C4H9SO3H
n-hexane
heptatriyne
neo-hexane
C3H7CO2H
C3H7CONH2
H2O2
methylcyclohexa-1,3-diene
C4H9SO2H
C4H9CHO
H2CO
C4H9ONO
C2H5CCNCHCH3
diethyloxirane
propylfuran
HCl
trans-2-pentene
n-nonane
pentanol
OS_C2H5_2
propyloxirane
C2H5CO2H
diethylamine
3-hexene
NH3
C3H7CN
S_C2H5_2
cis-2-pentene
tetramethylpentane
C2H5CONH2
pentanediol
Heptene
dimethylpyrrole
1-hexene
Cl2
H2C-C5-CH2
dimethyloxirane
C2H5O_2
ethene
C4H9NHCONH2
C2H4OH_2
C3H7CHCO
CO2
ethyl-g-butyrolactone
methylcyclohexa-1,4-diene

Reactions
^^^^^^^^^
| 1: C6H12O + 2H2O2 -> ethyl-g-butyrolactone + 3H2O, energy = -0.2403310331664
| 2: C4H9NH2 + 3H2O2 -> C4H9NO2 + 4H2O, energy = -0.23008417590719998
| 3: C4H9CHO + H2O2 -> C4H9CO2H + H2O, energy = -0.142388288664
| 4: C4H9SO2H + H2O2 -> C4H9SO3H + H2O, energy = -0.131551798872
| 5: trans-2-pentene + H2O2 -> pentanediol, energy = -0.1251136490544
| 6: toluene + 3H2 -> methylcyclohexane, energy = -0.10670755242239999
| 7: pentanol + H2O2 -> C4H9CHO + 2H2O, energy = -0.10181519600160001
| 8: C2H5O_2 -> C2H4OH_2, energy = -0.0932734922832
| 9: 3-hexene + H2O2 -> diethyloxirane + H2O, energy = -0.09026158556160001
| 10: S_C2H5_2 + H2O2 -> OS_C2H5_2 + H2O, energy = -0.084221836104
| 11: ax-methylcyclohexene -> eq-methylcyclohexene, energy = -0.083823435744
| 12: hexyne + H2 -> 1-hexene, energy = -0.0744530592768
| 13: 2-pentyne + H2 -> trans-2-pentene, energy = -0.0714252165408
| 14: 2-pentyne + H2 -> cis-2-pentene, energy = -0.0695925748848
| 15: 2-pentyne + HCN -> C2H5CCNCHCH3, energy = -0.0683495657616
| 16: 1-hexene + H2 -> n-hexane, energy = -0.0590907413952
| 17: 1-pentyne + H2O -> C4H9CHO, energy = -0.0556644982992
| 18: 2C3H7NH2 + COCl2 -> CO_2NHC3H7_2 + 2HCl, energy = -0.051744238756799996
| 19: eq-methylcyclohexene + H2 -> methylcyclohexane, energy = -0.051154606224000004
| 20: trans-2-pentene + Cl2 -> C2H5CClCHCH3 + HCl, energy = -0.0497522369568
| 21: 2-pentyne + HCl -> C2H5CClCHCH3, energy = -0.047776171171200005
| 22: 1-pentene + ethene -> Heptene, energy = -0.0411786612096
| 23: C4H9CHO + H2 -> pentanol, energy = -0.0374018257968
| 24: dimethyloxirane + H2O -> butanediol, energy = -0.035776352328
| 25: methylpyridine + H2 -> dimethylpyrrole, energy = -0.0323023011888
| 26: C4H9NCO + NH3 -> C4H9NHCONH2, energy = -0.031425820396799996
| 27: C3H7CN + H2O -> C3H7CONH2, energy = -0.0308202518496
| 28: propylfuran + H2S -> propylthiophene + H2O, energy = -0.030995548007999998
| 29: diethylamine + CO -> HCON_C2H5_2, energy = -0.0277127290416
| 30: C3H7NCO + H2O -> C3H7NH2 + CO2, energy = -0.027059352451200003
| 31: C3H7CO2C2H3 -> ethyl-g-butyrolactone, energy = -0.025720727241600003
| 32: H2C-C5-CH2 -> heptatriyne, energy = -0.022788500592
| 33: methylpyrazole -> methylimidazole, energy = -0.0209399229216
| 34: 1-pentene + H2O -> pentanol, energy = -0.0186132648192
| 35: methylfuran + NH3 -> methylpyrrole + H2O, energy = -0.017051535407999998
| 36: C3H7CHCO + H2CO -> propyloxirane + CO, energy = -0.014963917521600001
| 37: pentanol + CO -> HCO2C5H11, energy = -0.013593420283199998
| 38: C3H7S_2 + H2 -> 2C3H7SH, energy = -0.0105655775472
| 39: ax-methylcyclohexene -> pentadiene + ethene, energy = -0.010597449576000001
| 40: hexandione -> methyl-d-valerolactone, energy = -0.010278729288000001
| 41: C2H5CO2H + methanol -> C2H5CO2CH3 + H2O, energy = -0.0081433033584
| 42: C4H9ONO -> C4H9NO2, energy = -0.0051792046800000005
| 43: n-hexane -> neo-hexane, energy = -0.004207107801600001
| 44: methylcyclohexa-1,4-diene -> methylcyclohexa-1,3-diene, energy = -0.0039521315712
| 45: 1-pentene -> trans-2-pentene, energy = -0.0033624990384
| 46: toluene + H2 -> methylcyclohexa-1,3-diene, energy = -0.0023425941168
| 47: cis-2-pentene -> trans-2-pentene, energy = -0.0018326416559999999
| 48: 3-methylpentane -> dimethylbutane, energy = -0.0013704972384
| 49: C2H5CO2H + NH3 -> C2H5CONH2 + H2O, energy = -0.0006852486192
| 50: n-nonane -> tetramethylpentane, energy = -0.0006533765903999999
| 51: C3H7CO2H + NH3 -> C3H7CONH2 + H2O, energy = -0.0002868482592