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FH51 results

Density functional: PWPB95

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 1.76 1.93 1.72
2 C4H9NH2 H2O2 C4H9NO2 H2O -1 -3 1 4 -144.38 0.44 0.31 0.34
3 C4H9CHO H2O2 C4H9CO2H H2O -1 -1 1 1 -89.35 1.39 1.18 1.20
4 C4H9SO2H H2O2 C4H9SO3H H2O -1 -1 1 1 -82.55 3.14 2.66 2.74
5 trans-2-pentene H2O2 pentanediol -1 -1 1 -78.51 3.07 1.30 2.24
6 toluene H2 methylcyclohexane -1 -3 1 -66.96 4.15 1.88 3.23
7 pentanol H2O2 C4H9CHO H2O -1 -1 1 2 -63.89 0.39 0.82 0.59
8 C2H5O_2 C2H4OH_2 -1 1 -58.53 1.82 1.40 1.49
9 3-hexene H2O2 diethyloxirane H2O -1 -1 1 1 -56.64 0.11 -0.31 0.01
10 S_C2H5_2 H2O2 OS_C2H5_2 H2O -1 -1 1 1 -52.85 1.51 0.88 1.07
11 ax-methylcyclohexene eq-methylcyclohexene -1 1 -52.60 -1.56 -1.19 -1.31
12 hexyne H2 1-hexene -1 -1 1 -46.72 0.42 0.00 0.14
13 2-pentyne H2 trans-2-pentene -1 -1 1 -44.82 1.24 0.62 0.89
14 2-pentyne H2 cis-2-pentene -1 -1 1 -43.67 1.39 0.70 0.95
15 2-pentyne HCN C2H5CCNCHCH3 -1 -1 1 -42.89 1.31 0.15 0.16
16 1-hexene H2 n-hexane -1 -1 1 -37.08 0.46 0.01 0.29
17 1-pentyne H2O C4H9CHO -1 -1 1 -34.93 -0.91 -1.80 -1.38
18 C3H7NH2 COCl2 CO_2NHC3H7_2 HCl -2 -1 1 2 -32.47 1.15 0.06 0.67
19 eq-methylcyclohexene H2 methylcyclohexane -1 -1 1 -32.10 1.49 0.43 1.04
20 trans-2-pentene Cl2 C2H5CClCHCH3 HCl -1 -1 1 1 -31.22 1.93 1.17 1.32
21 2-pentyne HCl C2H5CClCHCH3 -1 -1 1 -29.98 2.00 0.63 0.79
22 1-pentene ethene Heptene -1 -1 1 -25.84 1.72 0.59 0.90
23 C4H9CHO H2 pentanol -1 -1 1 -23.47 1.46 1.12 1.30
24 dimethyloxirane H2O butanediol -1 -1 1 -22.45 3.34 2.06 2.67
25 methylpyridine H2 dimethylpyrrole -1 -1 1 -20.27 -0.68 -1.02 -0.76
26 C4H9NCO NH3 C4H9NHCONH2 -1 -1 1 -19.72 2.32 1.24 1.59
27 C3H7CN H2O C3H7CONH2 -1 -1 1 -19.34 -1.72 -2.47 -2.20
28 propylfuran H2S propylthiophene H2O -1 -1 1 1 -19.45 2.63 2.47 1.81
29 diethylamine CO HCON_C2H5_2 -1 -1 1 -17.39 -2.03 -3.05 -2.99
30 C3H7NCO H2O C3H7NH2 CO2 -1 -1 1 1 -16.98 -0.02 0.10 0.24
31 C3H7CO2C2H3 ethyl-g-butyrolactone -1 1 -16.14 0.82 0.27 0.26
32 H2C-C5-CH2 heptatriyne -1 1 -14.30 2.82 2.81 2.86
33 methylpyrazole methylimidazole -1 1 -13.14 0.26 0.27 0.30
34 1-pentene H2O pentanol -1 -1 1 -11.68 0.09 -0.73 -0.26
35 methylfuran NH3 methylpyrrole H2O -1 -1 1 1 -10.70 0.67 0.49 0.43
36 C3H7CHCO H2CO propyloxirane CO -1 -1 1 1 -9.39 3.16 2.81 3.11
37 pentanol CO HCO2C5H11 -1 -1 1 -8.53 -2.28 -2.74 -2.80
38 C3H7S_2 H2 C3H7SH -1 -1 2 -6.63 -0.90 -0.11 0.37
39 pentadiene ethene ax-methylcyclohexene 1 1 -1 -6.65 -4.40 -2.53 -2.72
40 hexandione methyl-d-valerolactone -1 1 -6.45 0.82 0.61 0.52
41 C2H5CO2H methanol C2H5CO2CH3 H2O -1 -1 1 1 -5.11 0.98 0.63 0.71
42 C4H9ONO C4H9NO2 -1 1 -3.25 -1.81 -1.82 -1.82
43 n-hexane neo-hexane -1 1 -2.64 1.52 0.72 0.90
44 methylcyclohexa-1,4-diene methylcyclohexa-1,3-diene -1 1 -2.48 -0.51 -0.49 -0.48
45 1-pentene trans-2-pentene -1 1 -2.11 -0.60 -0.44 -0.56
46 toluene H2 methylcyclohexa-1,3-diene -1 -1 1 -1.47 1.85 1.25 1.61
47 cis-2-pentene trans-2-pentene -1 1 -1.15 -0.15 -0.08 -0.06
48 3-methylpentane dimethylbutane -1 1 -0.86 0.42 0.19 0.25
49 C2H5CO2H NH3 C2H5CONH2 H2O -1 -1 1 1 -0.43 0.09 -0.06 -0.06
50 n-nonane tetramethylpentane -1 1 -0.41 2.96 0.72 1.11
51 C3H7CO2H NH3 C3H7CONH2 H2O -1 -1 1 1 -0.18 0.10 -0.05 -0.05
MD 0.78 0.31 0.48
MAD 1.47 1.05 1.16
RMSD 1.82 1.37 1.49