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FH51 results

Density functional: M05

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(0)
1 C6H12O H2O2 ethyl-g-butyrolactone H2O -1 -2 1 3 -150.81 -8.93 -8.81
2 C4H9NH2 H2O2 C4H9NO2 H2O -1 -3 1 4 -144.38 -14.12 -14.29
3 C4H9CHO H2O2 C4H9CO2H H2O -1 -1 1 1 -89.35 -3.88 -4.15
4 C4H9SO2H H2O2 C4H9SO3H H2O -1 -1 1 1 -82.55 -4.09 -4.60
5 trans-2-pentene H2O2 pentanediol -1 -1 1 -78.51 -1.12 -2.95
6 toluene H2 methylcyclohexane -1 -3 1 -66.96 -0.64 -2.94
7 pentanol H2O2 C4H9CHO H2O -1 -1 1 2 -63.89 -4.80 -4.39
8 C2H5O_2 C2H4OH_2 -1 1 -58.53 -1.65 -2.07
9 3-hexene H2O2 diethyloxirane H2O -1 -1 1 1 -56.64 -9.50 -9.94
10 S_C2H5_2 H2O2 OS_C2H5_2 H2O -1 -1 1 1 -52.85 -2.63 -3.31
11 ax-methylcyclohexene eq-methylcyclohexene -1 1 -52.60 -2.84 -2.45
12 hexyne H2 1-hexene -1 -1 1 -46.72 1.03 0.60
13 2-pentyne H2 trans-2-pentene -1 -1 1 -44.82 2.43 1.80
14 2-pentyne H2 cis-2-pentene -1 -1 1 -43.67 2.61 1.87
15 2-pentyne HCN C2H5CCNCHCH3 -1 -1 1 -42.89 3.11 1.87
16 1-hexene H2 n-hexane -1 -1 1 -37.08 -1.92 -2.34
17 1-pentyne H2O C4H9CHO -1 -1 1 -34.93 -3.26 -4.15
18 C3H7NH2 COCl2 CO_2NHC3H7_2 HCl -2 -1 1 2 -32.47 5.40 4.09
19 eq-methylcyclohexene H2 methylcyclohexane -1 -1 1 -32.10 0.19 -0.90
20 trans-2-pentene Cl2 C2H5CClCHCH3 HCl -1 -1 1 1 -31.22 1.49 0.74
21 2-pentyne HCl C2H5CClCHCH3 -1 -1 1 -29.98 3.16 1.77
22 1-pentene ethene Heptene -1 -1 1 -25.84 0.48 -0.70
23 C4H9CHO H2 pentanol -1 -1 1 -23.47 2.43 2.10
24 dimethyloxirane H2O butanediol -1 -1 1 -22.45 8.18 6.87
25 methylpyridine H2 dimethylpyrrole -1 -1 1 -20.27 -3.28 -3.64
26 C4H9NCO NH3 C4H9NHCONH2 -1 -1 1 -19.72 7.49 6.36
27 C3H7CN H2O C3H7CONH2 -1 -1 1 -19.34 -4.16 -4.94
28 propylfuran H2S propylthiophene H2O -1 -1 1 1 -19.45 2.63 2.44
29 diethylamine CO HCON_C2H5_2 -1 -1 1 -17.39 -2.71 -3.85
30 C3H7NCO H2O C3H7NH2 CO2 -1 -1 1 1 -16.98 -1.04 -0.88
31 C3H7CO2C2H3 ethyl-g-butyrolactone -1 1 -16.14 0.79 0.20
32 H2C-C5-CH2 heptatriyne -1 1 -14.30 3.21 3.21
33 methylpyrazole methylimidazole -1 1 -13.14 0.17 0.19
34 1-pentene H2O pentanol -1 -1 1 -11.68 -1.77 -2.57
35 methylfuran NH3 methylpyrrole H2O -1 -1 1 1 -10.70 1.69 1.53
36 C3H7CHCO H2CO propyloxirane CO -1 -1 1 1 -9.39 3.41 3.07
37 pentanol CO HCO2C5H11 -1 -1 1 -8.53 -4.92 -5.44
38 C3H7S_2 H2 C3H7SH -1 -1 2 -6.63 0.91 1.78
39 pentadiene ethene ax-methylcyclohexene 1 1 -1 -6.65 -5.09 -3.10
40 hexandione methyl-d-valerolactone -1 1 -6.45 2.78 2.54
41 C2H5CO2H methanol C2H5CO2CH3 H2O -1 -1 1 1 -5.11 2.10 1.74
42 C4H9ONO C4H9NO2 -1 1 -3.25 -2.37 -2.37
43 n-hexane neo-hexane -1 1 -2.64 3.47 2.57
44 methylcyclohexa-1,4-diene methylcyclohexa-1,3-diene -1 1 -2.48 -0.73 -0.69
45 1-pentene trans-2-pentene -1 1 -2.11 -0.79 -0.63
46 toluene H2 methylcyclohexa-1,3-diene -1 -1 1 -1.47 0.18 -0.44
47 cis-2-pentene trans-2-pentene -1 1 -1.15 -0.18 -0.07
48 3-methylpentane dimethylbutane -1 1 -0.86 1.25 1.01
49 C2H5CO2H NH3 C2H5CONH2 H2O -1 -1 1 1 -0.43 1.15 1.00
50 n-nonane tetramethylpentane -1 1 -0.41 10.11 7.55
51 C3H7CO2H NH3 C3H7CONH2 H2O -1 -1 1 1 -0.18 1.15 1.00
MD -0.26 -0.76
MAD 3.13 3.03
RMSD 4.23 4.05