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FH51 results

Density functional: DSD-PBEB95

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 -0.58 -0.55
2 C4H9NH2 H2O2 C4H9NO2 H2O -1 -3 1 4 -144.38 -2.38 -2.45
3 C4H9CHO H2O2 C4H9CO2H H2O -1 -1 1 1 -89.35 0.02 -0.20
4 C4H9SO2H H2O2 C4H9SO3H H2O -1 -1 1 1 -82.55 0.82 0.25
5 trans-2-pentene H2O2 pentanediol -1 -1 1 -78.51 1.15 -0.03
6 toluene H2 methylcyclohexane -1 -3 1 -66.96 1.72 0.42
7 pentanol H2O2 C4H9CHO H2O -1 -1 1 2 -63.89 -0.58 -0.27
8 C2H5O_2 C2H4OH_2 -1 1 -58.53 0.19 -0.31
9 3-hexene H2O2 diethyloxirane H2O -1 -1 1 1 -56.64 -1.25 -1.39
10 S_C2H5_2 H2O2 OS_C2H5_2 H2O -1 -1 1 1 -52.85 0.54 -0.06
11 ax-methylcyclohexene eq-methylcyclohexene -1 1 -52.60 -1.95 -1.56
12 hexyne H2 1-hexene -1 -1 1 -46.72 0.46 0.02
13 2-pentyne H2 trans-2-pentene -1 -1 1 -44.82 1.13 0.58
14 2-pentyne H2 cis-2-pentene -1 -1 1 -43.67 1.32 0.68
15 2-pentyne HCN C2H5CCNCHCH3 -1 -1 1 -42.89 1.11 -0.39
16 1-hexene H2 n-hexane -1 -1 1 -37.08 -0.26 -0.53
17 1-pentyne H2O C4H9CHO -1 -1 1 -34.93 -0.70 -1.41
18 C3H7NH2 COCl2 CO_2NHC3H7_2 HCl -2 -1 1 2 -32.47 0.68 0.24
19 eq-methylcyclohexene H2 methylcyclohexane -1 -1 1 -32.10 0.56 -0.07
20 trans-2-pentene Cl2 C2H5CClCHCH3 HCl -1 -1 1 1 -31.22 0.77 0.11
21 2-pentyne HCl C2H5CClCHCH3 -1 -1 1 -29.98 1.90 0.31
22 1-pentene ethene Heptene -1 -1 1 -25.84 0.60 -0.46
23 C4H9CHO H2 pentanol -1 -1 1 -23.47 0.86 0.62
24 dimethyloxirane H2O butanediol -1 -1 1 -22.45 2.77 1.82
25 methylpyridine H2 dimethylpyrrole -1 -1 1 -20.27 -1.30 -1.38
26 C4H9NCO NH3 C4H9NHCONH2 -1 -1 1 -19.72 2.04 1.01
27 C3H7CN H2O C3H7CONH2 -1 -1 1 -19.34 -0.93 -1.63
28 propylfuran H2S propylthiophene H2O -1 -1 1 1 -19.45 1.49 0.45
29 diethylamine CO HCON_C2H5_2 -1 -1 1 -17.39 -1.46 -2.67
30 C3H7NCO H2O C3H7NH2 CO2 -1 -1 1 1 -16.98 -0.34 -0.07
31 C3H7CO2C2H3 ethyl-g-butyrolactone -1 1 -16.14 -0.16 -0.95
32 H2C-C5-CH2 heptatriyne -1 1 -14.30 -0.64 -0.58
33 methylpyrazole methylimidazole -1 1 -13.14 0.23 0.28
34 1-pentene H2O pentanol -1 -1 1 -11.68 -0.36 -0.88
35 methylfuran NH3 methylpyrrole H2O -1 -1 1 1 -10.70 0.11 -0.24
36 C3H7CHCO H2CO propyloxirane CO -1 -1 1 1 -9.39 1.86 1.77
37 pentanol CO HCO2C5H11 -1 -1 1 -8.53 -1.49 -2.15
38 C3H7S_2 H2 C3H7SH -1 -1 2 -6.63 -0.87 0.50
39 pentadiene ethene ax-methylcyclohexene 1 1 -1 -6.65 -2.64 -0.33
40 hexandione methyl-d-valerolactone -1 1 -6.45 0.46 -0.01
41 C2H5CO2H methanol C2H5CO2CH3 H2O -1 -1 1 1 -5.11 0.76 0.44
42 C4H9ONO C4H9NO2 -1 1 -3.25 -2.40 -2.45
43 n-hexane neo-hexane -1 1 -2.64 1.13 0.30
44 methylcyclohexa-1,4-diene methylcyclohexa-1,3-diene -1 1 -2.48 -0.33 -0.31
45 1-pentene trans-2-pentene -1 1 -2.11 -0.50 -0.44
46 toluene H2 methylcyclohexa-1,3-diene -1 -1 1 -1.47 1.21 0.88
47 cis-2-pentene trans-2-pentene -1 1 -1.15 -0.19 -0.09
48 3-methylpentane dimethylbutane -1 1 -0.86 0.30 0.05
49 C2H5CO2H NH3 C2H5CONH2 H2O -1 -1 1 1 -0.43 0.03 -0.17
50 n-nonane tetramethylpentane -1 1 -0.41 2.32 0.01
51 C3H7CO2H NH3 C3H7CONH2 H2O -1 -1 1 1 -0.18 0.05 -0.16
MD 0.14 -0.26
MAD 0.98 0.69
RMSD 1.22 0.98