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FH51 results

Density functional: BHLYP

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 -2.02 -1.68 -1.86
2 C4H9NH2 H2O2 C4H9NO2 H2O -1 -3 1 4 -144.38 2.02 1.74 1.92
3 C4H9CHO H2O2 C4H9CO2H H2O -1 -1 1 1 -89.35 -1.18 -1.64 -1.70
4 C4H9SO2H H2O2 C4H9SO3H H2O -1 -1 1 1 -82.55 0.94 -0.09 -0.38
5 trans-2-pentene H2O2 pentanediol -1 -1 1 -78.51 0.71 -3.07 -2.25
6 toluene H2 methylcyclohexane -1 -3 1 -66.96 0.93 -3.89 -2.69
7 pentanol H2O2 C4H9CHO H2O -1 -1 1 2 -63.89 -1.19 -0.32 -0.38
8 C2H5O_2 C2H4OH_2 -1 1 -58.53 -0.82 -1.76 -2.08
9 3-hexene H2O2 diethyloxirane H2O -1 -1 1 1 -56.64 0.60 -0.30 0.25
10 S_C2H5_2 H2O2 OS_C2H5_2 H2O -1 -1 1 1 -52.85 1.75 0.41 0.35
11 ax-methylcyclohexene eq-methylcyclohexene -1 1 -52.60 -8.09 -7.23 -7.09
12 hexyne H2 1-hexene -1 -1 1 -46.72 -2.64 -3.51 -3.76
13 2-pentyne H2 trans-2-pentene -1 -1 1 -44.82 -1.44 -2.75 -2.87
14 2-pentyne H2 cis-2-pentene -1 -1 1 -43.67 -1.19 -2.68 -2.86
15 2-pentyne HCN C2H5CCNCHCH3 -1 -1 1 -42.89 1.00 -1.49 -2.65
16 1-hexene H2 n-hexane -1 -1 1 -37.08 -1.30 -2.21 -2.06
17 1-pentyne H2O C4H9CHO -1 -1 1 -34.93 -2.09 -3.95 -3.92
18 C3H7NH2 COCl2 CO_2NHC3H7_2 HCl -2 -1 1 2 -32.47 -2.80 -5.03 -4.06
19 eq-methylcyclohexene H2 methylcyclohexane -1 -1 1 -32.10 0.42 -1.85 -1.27
20 trans-2-pentene Cl2 C2H5CClCHCH3 HCl -1 -1 1 1 -31.22 2.89 1.27 1.22
21 2-pentyne HCl C2H5CClCHCH3 -1 -1 1 -29.98 3.06 0.11 -0.70
22 1-pentene ethene Heptene -1 -1 1 -25.84 2.36 0.01 -0.26
23 C4H9CHO H2 pentanol -1 -1 1 -23.47 -0.97 -1.67 -1.63
24 dimethyloxirane H2O butanediol -1 -1 1 -22.45 -0.09 -2.81 -2.50
25 methylpyridine H2 dimethylpyrrole -1 -1 1 -20.27 0.22 -0.48 -0.05
26 C4H9NCO NH3 C4H9NHCONH2 -1 -1 1 -19.72 -0.54 -2.80 -3.10
27 C3H7CN H2O C3H7CONH2 -1 -1 1 -19.34 -3.76 -5.33 -5.51
28 propylfuran H2S propylthiophene H2O -1 -1 1 1 -19.45 4.84 4.48 2.73
29 diethylamine CO HCON_C2H5_2 -1 -1 1 -17.39 -0.08 -2.26 -3.00
30 C3H7NCO H2O C3H7NH2 CO2 -1 -1 1 1 -16.98 -0.43 -0.18 0.16
31 C3H7CO2C2H3 ethyl-g-butyrolactone -1 1 -16.14 3.06 1.84 1.12
32 H2C-C5-CH2 heptatriyne -1 1 -14.30 2.96 2.94 3.08
33 methylpyrazole methylimidazole -1 1 -13.14 -0.99 -0.97 -0.87
34 1-pentene H2O pentanol -1 -1 1 -11.68 -0.40 -2.10 -1.77
35 methylfuran NH3 methylpyrrole H2O -1 -1 1 1 -10.70 0.70 0.34 -0.15
36 C3H7CHCO H2CO propyloxirane CO -1 -1 1 1 -9.39 4.15 3.42 3.89
37 pentanol CO HCO2C5H11 -1 -1 1 -8.53 -1.15 -2.11 -2.76
38 C3H7S_2 H2 C3H7SH -1 -1 2 -6.63 -4.90 -3.31 -2.10
39 pentadiene ethene ax-methylcyclohexene 1 1 -1 -6.65 -13.12 -9.06 -7.43
40 hexandione methyl-d-valerolactone -1 1 -6.45 1.60 1.10 0.43
41 C2H5CO2H methanol C2H5CO2CH3 H2O -1 -1 1 1 -5.11 1.67 0.98 0.94
42 C4H9ONO C4H9NO2 -1 1 -3.25 -2.01 -2.04 -2.14
43 n-hexane neo-hexane -1 1 -2.64 3.45 1.66 1.43
44 methylcyclohexa-1,4-diene methylcyclohexa-1,3-diene -1 1 -2.48 -0.02 0.05 0.03
45 1-pentene trans-2-pentene -1 1 -2.11 -0.50 -0.13 -0.32
46 toluene H2 methylcyclohexa-1,3-diene -1 -1 1 -1.47 1.62 0.34 0.66
47 cis-2-pentene trans-2-pentene -1 1 -1.15 -0.25 -0.07 -0.01
48 3-methylpentane dimethylbutane -1 1 -0.86 1.17 0.66 0.58
49 C2H5CO2H NH3 C2H5CONH2 H2O -1 -1 1 1 -0.43 -0.09 -0.39 -0.59
50 n-nonane tetramethylpentane -1 1 -0.41 9.56 4.64 3.94
51 C3H7CO2H NH3 C3H7CONH2 H2O -1 -1 1 1 -0.18 -0.10 -0.40 -0.60
MD -0.05 -1.05 -1.07
MAD 2.08 2.07 1.96
RMSD 3.20 2.80 2.59