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FH51 results

Density functional: BPBE

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) D3(BJ)
1 C6H12O H2O2 ethyl-g-butyrolactone H2O -1 -2 1 3 -150.81 7.27 7.90 7.55
2 C4H9NH2 H2O2 C4H9NO2 H2O -1 -3 1 4 -144.38 2.41 1.87 2.26
3 C4H9CHO H2O2 C4H9CO2H H2O -1 -1 1 1 -89.35 5.45 4.73 4.62
4 C4H9SO2H H2O2 C4H9SO3H H2O -1 -1 1 1 -82.55 10.01 8.13 7.92
5 trans-2-pentene H2O2 pentanediol -1 -1 1 -78.51 13.03 6.26 8.08
6 toluene H2 methylcyclohexane -1 -3 1 -66.96 14.76 5.99 8.39
7 pentanol H2O2 C4H9CHO H2O -1 -1 1 2 -63.89 2.06 3.57 3.42
8 C2H5O_2 C2H4OH_2 -1 1 -58.53 7.50 5.69 5.43
9 3-hexene H2O2 diethyloxirane H2O -1 -1 1 1 -56.64 4.47 2.78 3.85
10 S_C2H5_2 H2O2 OS_C2H5_2 H2O -1 -1 1 1 -52.85 3.17 0.71 0.92
11 ax-methylcyclohexene eq-methylcyclohexene -1 1 -52.60 0.12 1.61 1.77
12 hexyne H2 1-hexene -1 -1 1 -46.72 1.27 -0.26 -0.57
13 2-pentyne H2 trans-2-pentene -1 -1 1 -44.82 2.84 0.54 0.47
14 2-pentyne H2 cis-2-pentene -1 -1 1 -43.67 3.04 0.45 0.25
15 2-pentyne HCN C2H5CCNCHCH3 -1 -1 1 -42.89 1.98 -2.50 -4.00
16 1-hexene H2 n-hexane -1 -1 1 -37.08 2.61 0.90 1.31
17 1-pentyne H2O C4H9CHO -1 -1 1 -34.93 -0.50 -3.89 -3.51
18 C3H7NH2 COCl2 CO_2NHC3H7_2 HCl -2 -1 1 2 -32.47 6.86 3.15 4.36
19 eq-methylcyclohexene H2 methylcyclohexane -1 -1 1 -32.10 5.66 1.62 2.71
20 trans-2-pentene Cl2 C2H5CClCHCH3 HCl -1 -1 1 1 -31.22 4.48 1.83 1.66
21 2-pentyne HCl C2H5CClCHCH3 -1 -1 1 -29.98 3.57 -1.41 -2.40
22 1-pentene ethene Heptene -1 -1 1 -25.84 4.45 0.25 0.13
23 C4H9CHO H2 pentanol -1 -1 1 -23.47 4.38 3.18 3.27
24 dimethyloxirane H2O butanediol -1 -1 1 -22.45 8.55 3.70 4.55
25 methylpyridine H2 dimethylpyrrole -1 -1 1 -20.27 1.31 -0.25 0.72
26 C4H9NCO NH3 C4H9NHCONH2 -1 -1 1 -19.72 6.82 2.87 2.62
27 C3H7CN H2O C3H7CONH2 -1 -1 1 -19.34 -3.06 -5.76 -5.91
28 propylfuran H2S propylthiophene H2O -1 -1 1 1 -19.45 2.78 2.23 -0.19
29 diethylamine CO HCON_C2H5_2 -1 -1 1 -17.39 -5.11 -9.05 -9.95
30 C3H7NCO H2O C3H7NH2 CO2 -1 -1 1 1 -16.98 0.82 1.24 1.77
31 C3H7CO2C2H3 ethyl-g-butyrolactone -1 1 -16.14 2.95 0.43 -0.27
32 H2C-C5-CH2 heptatriyne -1 1 -14.30 12.59 12.59 12.78
33 methylpyrazole methylimidazole -1 1 -13.14 1.76 1.81 1.94
34 1-pentene H2O pentanol -1 -1 1 -11.68 2.63 -0.43 0.35
35 methylfuran NH3 methylpyrrole H2O -1 -1 1 1 -10.70 1.29 0.50 -0.07
36 C3H7CHCO H2CO propyloxirane CO -1 -1 1 1 -9.39 10.78 9.46 10.31
37 pentanol CO HCO2C5H11 -1 -1 1 -8.53 -7.00 -8.65 -9.63
38 C3H7S_2 H2 C3H7SH -1 -1 2 -6.63 0.20 2.82 4.35
39 pentadiene ethene ax-methylcyclohexene 1 1 -1 -6.65 -8.32 -0.88 1.01
40 hexandione methyl-d-valerolactone -1 1 -6.45 3.24 2.46 1.33
41 C2H5CO2H methanol C2H5CO2CH3 H2O -1 -1 1 1 -5.11 2.31 1.10 1.13
42 C4H9ONO C4H9NO2 -1 1 -3.25 -1.41 -1.49 -1.59
43 n-hexane neo-hexane -1 1 -2.64 4.18 1.06 0.82
44 methylcyclohexa-1,4-diene methylcyclohexa-1,3-diene -1 1 -2.48 -1.65 -1.53 -1.54
45 1-pentene trans-2-pentene -1 1 -2.11 -1.27 -0.57 -0.95
46 toluene H2 methylcyclohexa-1,3-diene -1 -1 1 -1.47 4.85 2.45 3.13
47 cis-2-pentene trans-2-pentene -1 1 -1.15 -0.20 0.09 0.21
48 3-methylpentane dimethylbutane -1 1 -0.86 1.39 0.47 0.42
49 C2H5CO2H NH3 C2H5CONH2 H2O -1 -1 1 1 -0.43 0.34 -0.22 -0.46
50 n-nonane tetramethylpentane -1 1 -0.41 10.71 2.35 1.35
51 C3H7CO2H NH3 C3H7CONH2 H2O -1 -1 1 1 -0.18 0.38 -0.17 -0.42
MD 3.19 1.41 1.48
MAD 4.31 2.86 3.11
RMSD 5.61 4.06 4.41