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