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FH51 results

Density functional: X3LYP

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 3.66 4.18 3.67
2 C4H9NH2 H2O2 C4H9NO2 H2O -1 -3 1 4 -144.38 4.05 3.86 3.84
3 C4H9CHO H2O2 C4H9CO2H H2O -1 -1 1 1 -89.35 3.14 2.73 2.54
4 C4H9SO2H H2O2 C4H9SO3H H2O -1 -1 1 1 -82.55 7.83 6.72 6.32
5 trans-2-pentene H2O2 pentanediol -1 -1 1 -78.51 7.87 3.78 4.72
6 toluene H2 methylcyclohexane -1 -3 1 -66.96 11.17 5.50 7.64
7 pentanol H2O2 C4H9CHO H2O -1 -1 1 2 -63.89 0.56 1.58 1.35
8 C2H5O_2 C2H4OH_2 -1 1 -58.53 4.59 3.40 3.20
9 3-hexene H2O2 diethyloxirane H2O -1 -1 1 1 -56.64 4.84 3.87 4.47
10 S_C2H5_2 H2O2 OS_C2H5_2 H2O -1 -1 1 1 -52.85 3.11 1.68 1.49
11 ax-methylcyclohexene eq-methylcyclohexene -1 1 -52.60 -3.66 -2.77 -2.57
12 hexyne H2 1-hexene -1 -1 1 -46.72 0.30 -0.72 -0.83
13 2-pentyne H2 trans-2-pentene -1 -1 1 -44.82 1.50 -0.00 0.05
14 2-pentyne H2 cis-2-pentene -1 -1 1 -43.67 1.78 0.11 0.05
15 2-pentyne HCN C2H5CCNCHCH3 -1 -1 1 -42.89 2.74 -0.02 -1.37
16 1-hexene H2 n-hexane -1 -1 1 -37.08 1.88 0.72 1.17
17 1-pentyne H2O C4H9CHO -1 -1 1 -34.93 0.02 -2.11 -1.87
18 C3H7NH2 COCl2 CO_2NHC3H7_2 HCl -2 -1 1 2 -32.47 2.08 -0.23 1.04
19 eq-methylcyclohexene H2 methylcyclohexane -1 -1 1 -32.10 3.92 1.30 2.22
20 trans-2-pentene Cl2 C2H5CClCHCH3 HCl -1 -1 1 1 -31.22 4.41 3.11 2.40
21 2-pentyne HCl C2H5CClCHCH3 -1 -1 1 -29.98 4.45 1.64 0.03
22 1-pentene ethene Heptene -1 -1 1 -25.84 4.89 2.20 2.05
23 C4H9CHO H2 pentanol -1 -1 1 -23.47 2.32 1.50 1.70
24 dimethyloxirane H2O butanediol -1 -1 1 -22.45 3.00 0.02 0.44
25 methylpyridine H2 dimethylpyrrole -1 -1 1 -20.27 2.44 1.43 2.26
26 C4H9NCO NH3 C4H9NHCONH2 -1 -1 1 -19.72 3.88 1.40 1.17
27 C3H7CN H2O C3H7CONH2 -1 -1 1 -19.34 -2.34 -3.98 -4.19
28 propylfuran H2S propylthiophene H2O -1 -1 1 1 -19.45 4.78 4.49 1.96
29 diethylamine CO HCON_C2H5_2 -1 -1 1 -17.39 -1.86 -4.19 -5.16
30 C3H7NCO H2O C3H7NH2 CO2 -1 -1 1 1 -16.98 0.62 0.81 1.38
31 C3H7CO2C2H3 ethyl-g-butyrolactone -1 1 -16.14 5.36 3.76 3.17
32 H2C-C5-CH2 heptatriyne -1 1 -14.30 8.23 8.23 8.38
33 methylpyrazole methylimidazole -1 1 -13.14 0.28 0.30 0.42
34 1-pentene H2O pentanol -1 -1 1 -11.68 2.03 0.09 0.65
35 methylfuran NH3 methylpyrrole H2O -1 -1 1 1 -10.70 1.48 0.92 0.54
36 C3H7CHCO H2CO propyloxirane CO -1 -1 1 1 -9.39 8.75 7.91 8.53
37 pentanol CO HCO2C5H11 -1 -1 1 -8.53 -3.23 -4.22 -5.02
38 C3H7S_2 H2 C3H7SH -1 -1 2 -6.63 -2.66 -1.22 1.07
39 pentadiene ethene ax-methylcyclohexene 1 1 -1 -6.65 -14.48 -9.83 -8.16
40 hexandione methyl-d-valerolactone -1 1 -6.45 4.03 3.46 2.73
41 C2H5CO2H methanol C2H5CO2CH3 H2O -1 -1 1 1 -5.11 1.81 1.11 0.96
42 C4H9ONO C4H9NO2 -1 1 -3.25 -1.10 -1.16 -1.24
43 n-hexane neo-hexane -1 1 -2.64 3.62 1.77 1.31
44 methylcyclohexa-1,4-diene methylcyclohexa-1,3-diene -1 1 -2.48 -0.84 -0.75 -0.77
45 1-pentene trans-2-pentene -1 1 -2.11 -0.77 -0.31 -0.60
46 toluene H2 methylcyclohexa-1,3-diene -1 -1 1 -1.47 4.44 2.90 3.53
47 cis-2-pentene trans-2-pentene -1 1 -1.15 -0.28 -0.11 -0.00
48 3-methylpentane dimethylbutane -1 1 -0.86 1.19 0.64 0.52
49 C2H5CO2H NH3 C2H5CONH2 H2O -1 -1 1 1 -0.43 0.12 -0.26 -0.42
50 n-nonane tetramethylpentane -1 1 -0.41 9.88 4.84 3.51
51 C3H7CO2H NH3 C3H7CONH2 H2O -1 -1 1 1 -0.18 0.14 -0.23 -0.41
MD 2.27 1.17 1.17
MAD 3.50 2.43 2.45
RMSD 4.61 3.33 3.33