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FH51 results

Density functional: MN12L

Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.

# Systems Stoichiometry Ref. without D3(BJ)
1 C6H12O H2O2 ethyl-g-butyrolactone H2O -1 -2 1 3 -150.81 3.48 3.43
2 C4H9NH2 H2O2 C4H9NO2 H2O -1 -3 1 4 -144.38 11.19 11.10
3 C4H9CHO H2O2 C4H9CO2H H2O -1 -1 1 1 -89.35 1.68 1.56
4 C4H9SO2H H2O2 C4H9SO3H H2O -1 -1 1 1 -82.55 0.46 0.23
5 trans-2-pentene H2O2 pentanediol -1 -1 1 -78.51 4.41 3.97
6 toluene H2 methylcyclohexane -1 -3 1 -66.96 10.85 10.43
7 pentanol H2O2 C4H9CHO H2O -1 -1 1 2 -63.89 1.71 1.81
8 C2H5O_2 C2H4OH_2 -1 1 -58.53 2.20 2.07
9 3-hexene H2O2 diethyloxirane H2O -1 -1 1 1 -56.64 3.50 3.45
10 S_C2H5_2 H2O2 OS_C2H5_2 H2O -1 -1 1 1 -52.85 3.68 3.45
11 ax-methylcyclohexene eq-methylcyclohexene -1 1 -52.60 -1.34 -1.26
12 hexyne H2 1-hexene -1 -1 1 -46.72 0.88 0.74
13 2-pentyne H2 trans-2-pentene -1 -1 1 -44.82 2.12 1.96
14 2-pentyne H2 cis-2-pentene -1 -1 1 -43.67 2.01 1.81
15 2-pentyne HCN C2H5CCNCHCH3 -1 -1 1 -42.89 -0.46 -1.11
16 1-hexene H2 n-hexane -1 -1 1 -37.08 1.32 1.25
17 1-pentyne H2O C4H9CHO -1 -1 1 -34.93 0.30 0.06
18 C3H7NH2 COCl2 CO_2NHC3H7_2 HCl -2 -1 1 2 -32.47 -1.45 -1.89
19 eq-methylcyclohexene H2 methylcyclohexane -1 -1 1 -32.10 2.44 2.24
20 trans-2-pentene Cl2 C2H5CClCHCH3 HCl -1 -1 1 1 -31.22 -2.13 -2.51
21 2-pentyne HCl C2H5CClCHCH3 -1 -1 1 -29.98 1.89 1.20
22 1-pentene ethene Heptene -1 -1 1 -25.84 2.15 1.63
23 C4H9CHO H2 pentanol -1 -1 1 -23.47 1.50 1.42
24 dimethyloxirane H2O butanediol -1 -1 1 -22.45 1.50 1.17
25 methylpyridine H2 dimethylpyrrole -1 -1 1 -20.27 0.67 0.61
26 C4H9NCO NH3 C4H9NHCONH2 -1 -1 1 -19.72 -0.95 -1.37
27 C3H7CN H2O C3H7CONH2 -1 -1 1 -19.34 -5.39 -5.64
28 propylfuran H2S propylthiophene H2O -1 -1 1 1 -19.45 3.42 2.86
29 diethylamine CO HCON_C2H5_2 -1 -1 1 -17.39 -1.55 -2.09
30 C3H7NCO H2O C3H7NH2 CO2 -1 -1 1 1 -16.98 0.06 0.25
31 C3H7CO2C2H3 ethyl-g-butyrolactone -1 1 -16.14 2.19 1.96
32 H2C-C5-CH2 heptatriyne -1 1 -14.30 10.67 10.69
33 methylpyrazole methylimidazole -1 1 -13.14 -0.88 -0.87
34 1-pentene H2O pentanol -1 -1 1 -11.68 0.93 0.74
35 methylfuran NH3 methylpyrrole H2O -1 -1 1 1 -10.70 1.40 1.28
36 C3H7CHCO H2CO propyloxirane CO -1 -1 1 1 -9.39 5.06 5.04
37 pentanol CO HCO2C5H11 -1 -1 1 -8.53 -1.37 -1.69
38 C3H7S_2 H2 C3H7SH -1 -1 2 -6.63 -1.65 -0.67
39 pentadiene ethene ax-methylcyclohexene 1 1 -1 -6.65 -5.64 -4.79
40 hexandione methyl-d-valerolactone -1 1 -6.45 0.84 0.75
41 C2H5CO2H methanol C2H5CO2CH3 H2O -1 -1 1 1 -5.11 0.90 0.70
42 C4H9ONO C4H9NO2 -1 1 -3.25 0.33 0.33
43 n-hexane neo-hexane -1 1 -2.64 -0.39 -0.66
44 methylcyclohexa-1,4-diene methylcyclohexa-1,3-diene -1 1 -2.48 -1.53 -1.52
45 1-pentene trans-2-pentene -1 1 -2.11 -1.10 -1.09
46 toluene H2 methylcyclohexa-1,3-diene -1 -1 1 -1.47 5.87 5.75
47 cis-2-pentene trans-2-pentene -1 1 -1.15 0.11 0.15
48 3-methylpentane dimethylbutane -1 1 -0.86 0.11 0.04
49 C2H5CO2H NH3 C2H5CONH2 H2O -1 -1 1 1 -0.43 -0.21 -0.29
50 n-nonane tetramethylpentane -1 1 -0.41 -3.38 -4.36
51 C3H7CO2H NH3 C3H7CONH2 H2O -1 -1 1 1 -0.18 -0.25 -0.34
MD 1.22 1.06
MAD 2.38 2.32
RMSD 3.51 3.44