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FH51 results

Density functional: revPBE

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 7.67 9.00 8.52
2 C4H9NH2 H2O2 C4H9NO2 H2O -1 -3 1 4 -144.38 2.77 2.86 3.00
3 C4H9CHO H2O2 C4H9CO2H H2O -1 -1 1 1 -89.35 6.66 6.08 5.82
4 C4H9SO2H H2O2 C4H9SO3H H2O -1 -1 1 1 -82.55 11.62 9.74 9.29
5 trans-2-pentene H2O2 pentanediol -1 -1 1 -78.51 15.46 8.16 9.52
6 toluene H2 methylcyclohexane -1 -3 1 -66.96 17.82 7.81 9.65
7 pentanol H2O2 C4H9CHO H2O -1 -1 1 2 -63.89 1.32 3.40 3.22
8 C2H5O_2 C2H4OH_2 -1 1 -58.53 8.35 6.18 5.93
9 3-hexene H2O2 diethyloxirane H2O -1 -1 1 1 -56.64 5.28 3.69 4.61
10 S_C2H5_2 H2O2 OS_C2H5_2 H2O -1 -1 1 1 -52.85 4.02 1.75 1.61
11 ax-methylcyclohexene eq-methylcyclohexene -1 1 -52.60 0.17 2.16 2.15
12 hexyne H2 1-hexene -1 -1 1 -46.72 2.33 0.49 -0.15
13 2-pentyne H2 trans-2-pentene -1 -1 1 -44.82 3.86 1.05 0.70
14 2-pentyne H2 cis-2-pentene -1 -1 1 -43.67 4.15 1.06 0.60
15 2-pentyne HCN C2H5CCNCHCH3 -1 -1 1 -42.89 3.49 -1.39 -3.17
16 1-hexene H2 n-hexane -1 -1 1 -37.08 3.73 1.70 1.84
17 1-pentyne H2O C4H9CHO -1 -1 1 -34.93 0.21 -3.63 -3.70
18 C3H7NH2 COCl2 CO_2NHC3H7_2 HCl -2 -1 1 2 -32.47 8.57 4.98 5.78
19 eq-methylcyclohexene H2 methylcyclohexane -1 -1 1 -32.10 6.74 2.07 3.08
20 trans-2-pentene Cl2 C2H5CClCHCH3 HCl -1 -1 1 1 -31.22 5.02 2.39 2.28
21 2-pentyne HCl C2H5CClCHCH3 -1 -1 1 -29.98 4.96 -0.50 -1.59
22 1-pentene ethene Heptene -1 -1 1 -25.84 5.81 1.23 0.81
23 C4H9CHO H2 pentanol -1 -1 1 -23.47 5.91 4.30 4.34
24 dimethyloxirane H2O butanediol -1 -1 1 -22.45 10.03 4.67 5.14
25 methylpyridine H2 dimethylpyrrole -1 -1 1 -20.27 2.86 1.70 2.13
26 C4H9NCO NH3 C4H9NHCONH2 -1 -1 1 -19.72 8.96 4.37 3.79
27 C3H7CN H2O C3H7CONH2 -1 -1 1 -19.34 -1.01 -4.07 -4.62
28 propylfuran H2S propylthiophene H2O -1 -1 1 1 -19.45 2.71 2.15 -0.08
29 diethylamine CO HCON_C2H5_2 -1 -1 1 -17.39 -2.42 -6.31 -7.61
30 C3H7NCO H2O C3H7NH2 CO2 -1 -1 1 1 -16.98 0.30 0.47 1.02
31 C3H7CO2C2H3 ethyl-g-butyrolactone -1 1 -16.14 3.96 1.49 0.42
32 H2C-C5-CH2 heptatriyne -1 1 -14.30 12.58 12.52 12.78
33 methylpyrazole methylimidazole -1 1 -13.14 1.95 1.91 2.13
34 1-pentene H2O pentanol -1 -1 1 -11.68 3.80 0.20 0.81
35 methylfuran NH3 methylpyrrole H2O -1 -1 1 1 -10.70 1.71 0.87 0.15
36 C3H7CHCO H2CO propyloxirane CO -1 -1 1 1 -9.39 10.48 8.97 9.81
37 pentanol CO HCO2C5H11 -1 -1 1 -8.53 -4.84 -6.70 -7.83
38 C3H7S_2 H2 C3H7SH -1 -1 2 -6.63 0.18 2.49 3.72
39 pentadiene ethene ax-methylcyclohexene 1 1 -1 -6.65 -11.52 -3.13 -0.83
40 hexandione methyl-d-valerolactone -1 1 -6.45 5.48 4.04 3.19
41 C2H5CO2H methanol C2H5CO2CH3 H2O -1 -1 1 1 -5.11 2.63 1.51 1.44
42 C4H9ONO C4H9NO2 -1 1 -3.25 -0.79 -0.75 -1.11
43 n-hexane neo-hexane -1 1 -2.64 4.66 1.38 1.14
44 methylcyclohexa-1,4-diene methylcyclohexa-1,3-diene -1 1 -2.48 -1.57 -1.43 -1.50
45 1-pentene trans-2-pentene -1 1 -2.11 -1.15 -0.39 -0.75
46 toluene H2 methylcyclohexa-1,3-diene -1 -1 1 -1.47 5.71 3.08 3.50
47 cis-2-pentene trans-2-pentene -1 1 -1.15 -0.30 -0.01 0.10
48 3-methylpentane dimethylbutane -1 1 -0.86 1.57 0.58 0.48
49 C2H5CO2H NH3 C2H5CONH2 H2O -1 -1 1 1 -0.43 0.71 -0.04 -0.24
50 n-nonane tetramethylpentane -1 1 -0.41 12.50 3.47 2.63
51 C3H7CO2H NH3 C3H7CONH2 H2O -1 -1 1 1 -0.18 0.76 0.03 -0.18
MD 4.04 2.11 2.04
MAD 4.96 3.22 3.34
RMSD 6.48 4.32 4.56