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FH51 results

Density functional: VV10

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. VV10
1 C6H12O H2O2 ethyl-g-butyrolactone H2O -1 -2 1 3 -150.81 10.49
2 C4H9NH2 H2O2 C4H9NO2 H2O -1 -3 1 4 -144.38 5.88
3 C4H9CHO H2O2 C4H9CO2H H2O -1 -1 1 1 -89.35 6.43
4 C4H9SO2H H2O2 C4H9SO3H H2O -1 -1 1 1 -82.55 11.76
5 trans-2-pentene H2O2 pentanediol -1 -1 1 -78.51 8.40
6 toluene H2 methylcyclohexane -1 -3 1 -66.96 10.63
7 pentanol H2O2 C4H9CHO H2O -1 -1 1 2 -63.89 4.59
8 C2H5O_2 C2H4OH_2 -1 1 -58.53 8.88
9 3-hexene H2O2 diethyloxirane H2O -1 -1 1 1 -56.64 5.89
10 S_C2H5_2 H2O2 OS_C2H5_2 H2O -1 -1 1 1 -52.85 2.33
11 ax-methylcyclohexene eq-methylcyclohexene -1 1 -52.60 1.30
12 hexyne H2 1-hexene -1 -1 1 -46.72 0.53
13 2-pentyne H2 trans-2-pentene -1 -1 1 -44.82 1.50
14 2-pentyne H2 cis-2-pentene -1 -1 1 -43.67 1.39
15 2-pentyne HCN C2H5CCNCHCH3 -1 -1 1 -42.89 -1.07
16 1-hexene H2 n-hexane -1 -1 1 -37.08 2.23
17 1-pentyne H2O C4H9CHO -1 -1 1 -34.93 -2.68
18 C3H7NH2 COCl2 CO_2NHC3H7_2 HCl -2 -1 1 2 -32.47 5.06
19 eq-methylcyclohexene H2 methylcyclohexane -1 -1 1 -32.10 3.31
20 trans-2-pentene Cl2 C2H5CClCHCH3 HCl -1 -1 1 1 -31.22 3.68
21 2-pentyne HCl C2H5CClCHCH3 -1 -1 1 -29.98 -0.33
22 1-pentene ethene Heptene -1 -1 1 -25.84 2.27
23 C4H9CHO H2 pentanol -1 -1 1 -23.47 3.79
24 dimethyloxirane H2O butanediol -1 -1 1 -22.45 2.65
25 methylpyridine H2 dimethylpyrrole -1 -1 1 -20.27 2.93
26 C4H9NCO NH3 C4H9NHCONH2 -1 -1 1 -19.72 3.51
27 C3H7CN H2O C3H7CONH2 -1 -1 1 -19.34 -4.89
28 propylfuran H2S propylthiophene H2O -1 -1 1 1 -19.45 2.16
29 diethylamine CO HCON_C2H5_2 -1 -1 1 -17.39 -8.31
30 C3H7NCO H2O C3H7NH2 CO2 -1 -1 1 1 -16.98 1.20
31 C3H7CO2C2H3 ethyl-g-butyrolactone -1 1 -16.14 3.71
32 H2C-C5-CH2 heptatriyne -1 1 -14.30 12.42
33 methylpyrazole methylimidazole -1 1 -13.14 1.63
34 1-pentene H2O pentanol -1 -1 1 -11.68 0.60
35 methylfuran NH3 methylpyrrole H2O -1 -1 1 1 -10.70 1.50
36 C3H7CHCO H2CO propyloxirane CO -1 -1 1 1 -9.39 11.06
37 pentanol CO HCO2C5H11 -1 -1 1 -8.53 -8.65
38 C3H7S_2 H2 C3H7SH -1 -1 2 -6.63 2.89
39 pentadiene ethene ax-methylcyclohexene 1 1 -1 -6.65 -5.61
40 hexandione methyl-d-valerolactone -1 1 -6.45 3.82
41 C2H5CO2H methanol C2H5CO2CH3 H2O -1 -1 1 1 -5.11 0.85
42 C4H9ONO C4H9NO2 -1 1 -3.25 -0.14
43 n-hexane neo-hexane -1 1 -2.64 1.10
44 methylcyclohexa-1,4-diene methylcyclohexa-1,3-diene -1 1 -2.48 -1.45
45 1-pentene trans-2-pentene -1 1 -2.11 -0.77
46 toluene H2 methylcyclohexa-1,3-diene -1 -1 1 -1.47 3.87
47 cis-2-pentene trans-2-pentene -1 1 -1.15 0.11
48 3-methylpentane dimethylbutane -1 1 -0.86 0.45
49 C2H5CO2H NH3 C2H5CONH2 H2O -1 -1 1 1 -0.43 -0.07
50 n-nonane tetramethylpentane -1 1 -0.41 2.38
51 C3H7CO2H NH3 C3H7CONH2 H2O -1 -1 1 1 -0.18 -0.05
MD 2.45
MAD 3.79
RMSD 5.08