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FH51 results

Density functional: mPWLYP

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 8.80 9.05 9.00
2 C4H9NH2 H2O2 C4H9NO2 H2O -1 -3 1 4 -144.38 7.06 6.74 6.99
3 C4H9CHO H2O2 C4H9CO2H H2O -1 -1 1 1 -89.35 7.32 6.89 6.87
4 C4H9SO2H H2O2 C4H9SO3H H2O -1 -1 1 1 -82.55 14.69 13.72 13.60
5 trans-2-pentene H2O2 pentanediol -1 -1 1 -78.51 14.76 11.32 12.05
6 toluene H2 methylcyclohexane -1 -3 1 -66.96 21.21 16.88 17.57
7 pentanol H2O2 C4H9CHO H2O -1 -1 1 2 -63.89 1.83 2.56 2.59
8 C2H5O_2 C2H4OH_2 -1 1 -58.53 10.37 9.52 9.29
9 3-hexene H2O2 diethyloxirane H2O -1 -1 1 1 -56.64 9.25 8.41 8.90
10 S_C2H5_2 H2O2 OS_C2H5_2 H2O -1 -1 1 1 -52.85 4.28 3.02 3.10
11 ax-methylcyclohexene eq-methylcyclohexene -1 1 -52.60 0.02 0.79 0.88
12 hexyne H2 1-hexene -1 -1 1 -46.72 3.35 2.58 2.35
13 2-pentyne H2 trans-2-pentene -1 -1 1 -44.82 4.54 3.38 3.24
14 2-pentyne H2 cis-2-pentene -1 -1 1 -43.67 4.77 3.43 3.24
15 2-pentyne HCN C2H5CCNCHCH3 -1 -1 1 -42.89 4.99 2.66 1.81
16 1-hexene H2 n-hexane -1 -1 1 -37.08 5.29 4.48 4.55
17 1-pentyne H2O C4H9CHO -1 -1 1 -34.93 1.88 0.19 0.25
18 C3H7NH2 COCl2 CO_2NHC3H7_2 HCl -2 -1 1 2 -32.47 6.91 4.74 5.24
19 eq-methylcyclohexene H2 methylcyclohexane -1 -1 1 -32.10 7.49 5.46 5.83
20 trans-2-pentene Cl2 C2H5CClCHCH3 HCl -1 -1 1 1 -31.22 6.32 4.93 4.90
21 2-pentyne HCl C2H5CClCHCH3 -1 -1 1 -29.98 6.14 3.58 3.09
22 1-pentene ethene Heptene -1 -1 1 -25.84 8.01 5.87 5.63
23 C4H9CHO H2 pentanol -1 -1 1 -23.47 6.04 5.45 5.41
24 dimethyloxirane H2O butanediol -1 -1 1 -22.45 5.38 2.95 3.22
25 methylpyridine H2 dimethylpyrrole -1 -1 1 -20.27 5.67 4.97 5.25
26 C4H9NCO NH3 C4H9NHCONH2 -1 -1 1 -19.72 8.42 6.39 6.12
27 C3H7CN H2O C3H7CONH2 -1 -1 1 -19.34 -0.43 -1.85 -1.97
28 propylfuran H2S propylthiophene H2O -1 -1 1 1 -19.45 5.17 4.83 3.75
29 diethylamine CO HCON_C2H5_2 -1 -1 1 -17.39 -1.98 -4.05 -4.58
30 C3H7NCO H2O C3H7NH2 CO2 -1 -1 1 1 -16.98 1.23 1.50 1.73
31 C3H7CO2C2H3 ethyl-g-butyrolactone -1 1 -16.14 8.40 7.18 6.71
32 H2C-C5-CH2 heptatriyne -1 1 -14.30 12.65 12.64 12.74
33 methylpyrazole methylimidazole -1 1 -13.14 1.12 1.16 1.21
34 1-pentene H2O pentanol -1 -1 1 -11.68 4.58 3.08 3.32
35 methylfuran NH3 methylpyrrole H2O -1 -1 1 1 -10.70 2.84 2.49 2.12
36 C3H7CHCO H2CO propyloxirane CO -1 -1 1 1 -9.39 12.95 12.31 12.66
37 pentanol CO HCO2C5H11 -1 -1 1 -8.53 -4.19 -5.11 -5.61
38 C3H7S_2 H2 C3H7SH -1 -1 2 -6.63 -0.70 0.77 1.45
39 pentadiene ethene ax-methylcyclohexene 1 1 -1 -6.65 -17.98 -14.17 -13.02
40 hexandione methyl-d-valerolactone -1 1 -6.45 7.25 6.81 6.26
41 C2H5CO2H methanol C2H5CO2CH3 H2O -1 -1 1 1 -5.11 2.06 1.43 1.42
42 C4H9ONO C4H9NO2 -1 1 -3.25 1.23 1.22 1.16
43 n-hexane neo-hexane -1 1 -2.64 3.85 2.16 2.05
44 methylcyclohexa-1,4-diene methylcyclohexa-1,3-diene -1 1 -2.48 -1.42 -1.33 -1.35
45 1-pentene trans-2-pentene -1 1 -2.11 -0.87 -0.54 -0.69
46 toluene H2 methylcyclohexa-1,3-diene -1 -1 1 -1.47 6.91 5.75 5.92
47 cis-2-pentene trans-2-pentene -1 1 -1.15 -0.23 -0.05 -0.00
48 3-methylpentane dimethylbutane -1 1 -0.86 1.29 0.83 0.78
49 C2H5CO2H NH3 C2H5CONH2 H2O -1 -1 1 1 -0.43 0.66 0.38 0.23
50 n-nonane tetramethylpentane -1 1 -0.41 10.62 6.12 5.52
51 C3H7CO2H NH3 C3H7CONH2 H2O -1 -1 1 1 -0.18 0.71 0.42 0.27
MD 4.72 3.80 3.79
MAD 5.81 4.87 4.85
RMSD 7.47 6.29 6.30