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FH51 results

Density functional: DSD-PBEP86

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(BJ)
1 C6H12O H2O2 ethyl-g-butyrolactone H2O -1 -2 1 3 -150.81 -0.69 -0.62
2 C4H9NH2 H2O2 C4H9NO2 H2O -1 -3 1 4 -144.38 -3.29 -3.32
3 C4H9CHO H2O2 C4H9CO2H H2O -1 -1 1 1 -89.35 -0.38 -0.59
4 C4H9SO2H H2O2 C4H9SO3H H2O -1 -1 1 1 -82.55 0.54 -0.05
5 trans-2-pentene H2O2 pentanediol -1 -1 1 -78.51 0.44 -0.72
6 toluene H2 methylcyclohexane -1 -3 1 -66.96 0.49 -0.75
7 pentanol H2O2 C4H9CHO H2O -1 -1 1 2 -63.89 -0.29 0.05
8 C2H5O_2 C2H4OH_2 -1 1 -58.53 -0.03 -0.55
9 3-hexene H2O2 diethyloxirane H2O -1 -1 1 1 -56.64 -0.60 -0.72
10 S_C2H5_2 H2O2 OS_C2H5_2 H2O -1 -1 1 1 -52.85 0.05 -0.55
11 ax-methylcyclohexene eq-methylcyclohexene -1 1 -52.60 -1.93 -1.53
12 hexyne H2 1-hexene -1 -1 1 -46.72 -0.08 -0.54
13 2-pentyne H2 trans-2-pentene -1 -1 1 -44.82 0.50 -0.09
14 2-pentyne H2 cis-2-pentene -1 -1 1 -43.67 0.73 0.06
15 2-pentyne HCN C2H5CCNCHCH3 -1 -1 1 -42.89 0.26 -1.22
16 1-hexene H2 n-hexane -1 -1 1 -37.08 -0.98 -1.27
17 1-pentyne H2O C4H9CHO -1 -1 1 -34.93 -0.84 -1.59
18 C3H7NH2 COCl2 CO_2NHC3H7_2 HCl -2 -1 1 2 -32.47 0.97 0.65
19 eq-methylcyclohexene H2 methylcyclohexane -1 -1 1 -32.10 -0.16 -0.76
20 trans-2-pentene Cl2 C2H5CClCHCH3 HCl -1 -1 1 1 -31.22 0.14 -0.41
21 2-pentyne HCl C2H5CClCHCH3 -1 -1 1 -29.98 1.28 -0.29
22 1-pentene ethene Heptene -1 -1 1 -25.84 -0.37 -1.41
23 C4H9CHO H2 pentanol -1 -1 1 -23.47 0.04 -0.21
24 dimethyloxirane H2O butanediol -1 -1 1 -22.45 1.34 0.37
25 methylpyridine H2 dimethylpyrrole -1 -1 1 -20.27 -1.03 -1.09
26 C4H9NCO NH3 C4H9NHCONH2 -1 -1 1 -19.72 1.59 0.55
27 C3H7CN H2O C3H7CONH2 -1 -1 1 -19.34 -1.21 -1.95
28 propylfuran H2S propylthiophene H2O -1 -1 1 1 -19.45 0.43 -0.64
29 diethylamine CO HCON_C2H5_2 -1 -1 1 -17.39 -2.18 -3.33
30 C3H7NCO H2O C3H7NH2 CO2 -1 -1 1 1 -16.98 -0.31 -0.09
31 C3H7CO2C2H3 ethyl-g-butyrolactone -1 1 -16.14 -0.39 -1.16
32 H2C-C5-CH2 heptatriyne -1 1 -14.30 -1.54 -1.47
33 methylpyrazole methylimidazole -1 1 -13.14 0.44 0.50
34 1-pentene H2O pentanol -1 -1 1 -11.68 -0.80 -1.35
35 methylfuran NH3 methylpyrrole H2O -1 -1 1 1 -10.70 -0.30 -0.66
36 C3H7CHCO H2CO propyloxirane CO -1 -1 1 1 -9.39 2.66 2.58
37 pentanol CO HCO2C5H11 -1 -1 1 -8.53 -2.16 -2.82
38 C3H7S_2 H2 C3H7SH -1 -1 2 -6.63 -0.70 0.59
39 pentadiene ethene ax-methylcyclohexene 1 1 -1 -6.65 -1.40 0.89
40 hexandione methyl-d-valerolactone -1 1 -6.45 0.30 -0.18
41 C2H5CO2H methanol C2H5CO2CH3 H2O -1 -1 1 1 -5.11 0.64 0.36
42 C4H9ONO C4H9NO2 -1 1 -3.25 -2.60 -2.68
43 n-hexane neo-hexane -1 1 -2.64 0.96 0.19
44 methylcyclohexa-1,4-diene methylcyclohexa-1,3-diene -1 1 -2.48 -0.39 -0.39
45 1-pentene trans-2-pentene -1 1 -2.11 -0.47 -0.41
46 toluene H2 methylcyclohexa-1,3-diene -1 -1 1 -1.47 1.29 0.98
47 cis-2-pentene trans-2-pentene -1 1 -1.15 -0.23 -0.15
48 3-methylpentane dimethylbutane -1 1 -0.86 0.25 0.02
49 C2H5CO2H NH3 C2H5CONH2 H2O -1 -1 1 1 -0.43 -0.04 -0.25
50 n-nonane tetramethylpentane -1 1 -0.41 2.54 0.43
51 C3H7CO2H NH3 C3H7CONH2 H2O -1 -1 1 1 -0.18 -0.02 -0.23
MD -0.15 -0.55
MAD 0.85 0.87
RMSD 1.15 1.20