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FH51 results

Density functional: PBE

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 8.88 9.03 9.13
2 C4H9NH2 H2O2 C4H9NO2 H2O -1 -3 1 4 -144.38 3.27 2.99 3.27
3 C4H9CHO H2O2 C4H9CO2H H2O -1 -1 1 1 -89.35 4.76 4.40 4.37
4 C4H9SO2H H2O2 C4H9SO3H H2O -1 -1 1 1 -82.55 9.39 8.61 8.39
5 trans-2-pentene H2O2 pentanediol -1 -1 1 -78.51 8.50 5.82 6.01
6 toluene H2 methylcyclohexane -1 -3 1 -66.96 7.03 3.67 3.65
7 pentanol H2O2 C4H9CHO H2O -1 -1 1 2 -63.89 4.35 4.89 5.08
8 C2H5O_2 C2H4OH_2 -1 1 -58.53 6.97 6.31 5.97
9 3-hexene H2O2 diethyloxirane H2O -1 -1 1 1 -56.64 3.46 2.78 3.15
10 S_C2H5_2 H2O2 OS_C2H5_2 H2O -1 -1 1 1 -52.85 2.15 1.13 1.09
11 ax-methylcyclohexene eq-methylcyclohexene -1 1 -52.60 0.81 1.40 1.61
12 hexyne H2 1-hexene -1 -1 1 -46.72 -1.23 -1.84 -2.20
13 2-pentyne H2 trans-2-pentene -1 -1 1 -44.82 0.10 -0.78 -1.13
14 2-pentyne H2 cis-2-pentene -1 -1 1 -43.67 0.16 -0.88 -1.27
15 2-pentyne HCN C2H5CCNCHCH3 -1 -1 1 -42.89 -1.52 -3.38 -4.38
16 1-hexene H2 n-hexane -1 -1 1 -37.08 0.28 -0.34 -0.44
17 1-pentyne H2O C4H9CHO -1 -1 1 -34.93 -3.23 -4.54 -4.78
18 C3H7NH2 COCl2 CO_2NHC3H7_2 HCl -2 -1 1 2 -32.47 5.63 3.81 4.20
19 eq-methylcyclohexene H2 methylcyclohexane -1 -1 1 -32.10 2.79 1.22 1.25
20 trans-2-pentene Cl2 C2H5CClCHCH3 HCl -1 -1 1 1 -31.22 3.49 2.46 2.28
21 2-pentyne HCl C2H5CClCHCH3 -1 -1 1 -29.98 0.07 -1.86 -2.68
22 1-pentene ethene Heptene -1 -1 1 -25.84 1.22 -0.48 -0.94
23 C4H9CHO H2 pentanol -1 -1 1 -23.47 1.91 1.47 1.30
24 dimethyloxirane H2O butanediol -1 -1 1 -22.45 5.11 3.23 3.10
25 methylpyridine H2 dimethylpyrrole -1 -1 1 -20.27 -1.03 -1.62 -1.40
26 C4H9NCO NH3 C4H9NHCONH2 -1 -1 1 -19.72 2.92 1.33 0.79
27 C3H7CN H2O C3H7CONH2 -1 -1 1 -19.34 -6.51 -7.62 -7.96
28 propylfuran H2S propylthiophene H2O -1 -1 1 1 -19.45 2.51 2.24 1.26
29 diethylamine CO HCON_C2H5_2 -1 -1 1 -17.39 -8.89 -10.57 -11.20
30 C3H7NCO H2O C3H7NH2 CO2 -1 -1 1 1 -16.98 0.94 1.18 1.34
31 C3H7CO2C2H3 ethyl-g-butyrolactone -1 1 -16.14 1.96 0.95 0.44
32 H2C-C5-CH2 heptatriyne -1 1 -14.30 12.69 12.70 12.78
33 methylpyrazole methylimidazole -1 1 -13.14 1.71 1.76 1.80
34 1-pentene H2O pentanol -1 -1 1 -11.68 -0.10 -1.24 -1.29
35 methylfuran NH3 methylpyrrole H2O -1 -1 1 1 -10.70 0.95 0.67 0.29
36 C3H7CHCO H2CO propyloxirane CO -1 -1 1 1 -9.39 10.16 9.68 9.89
37 pentanol CO HCO2C5H11 -1 -1 1 -8.53 -10.16 -10.91 -11.44
38 C3H7S_2 H2 C3H7SH -1 -1 2 -6.63 0.83 2.02 2.64
39 pentadiene ethene ax-methylcyclohexene 1 1 -1 -6.65 -3.14 -0.10 1.38
40 hexandione methyl-d-valerolactone -1 1 -6.45 2.10 1.77 1.18
41 C2H5CO2H methanol C2H5CO2CH3 H2O -1 -1 1 1 -5.11 1.83 1.34 1.27
42 C4H9ONO C4H9NO2 -1 1 -3.25 -1.62 -1.63 -1.71
43 n-hexane neo-hexane -1 1 -2.64 2.90 1.55 1.31
44 methylcyclohexa-1,4-diene methylcyclohexa-1,3-diene -1 1 -2.48 -1.67 -1.59 -1.62
45 1-pentene trans-2-pentene -1 1 -2.11 -1.12 -0.87 -0.95
46 toluene H2 methylcyclohexa-1,3-diene -1 -1 1 -1.47 2.40 1.49 1.48
47 cis-2-pentene trans-2-pentene -1 1 -1.15 -0.06 0.10 0.14
48 3-methylpentane dimethylbutane -1 1 -0.86 1.00 0.64 0.54
49 C2H5CO2H NH3 C2H5CONH2 H2O -1 -1 1 1 -0.43 0.08 -0.14 -0.31
50 n-nonane tetramethylpentane -1 1 -0.41 7.60 4.03 3.11
51 C3H7CO2H NH3 C3H7CONH2 H2O -1 -1 1 1 -0.18 0.08 -0.14 -0.32
MD 1.82 1.10 0.97
MAD 3.40 3.08 3.17
RMSD 4.68 4.38 4.49