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FH51 results

Density functional: TPSS1KCIS

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 9.15 9.69 9.03
2 C4H9NH2 H2O2 C4H9NO2 H2O -1 -3 1 4 -144.38 6.27 5.97 5.96
3 C4H9CHO H2O2 C4H9CO2H H2O -1 -1 1 1 -89.35 5.46 4.98 4.78
4 C4H9SO2H H2O2 C4H9SO3H H2O -1 -1 1 1 -82.55 7.98 6.67 6.10
5 trans-2-pentene H2O2 pentanediol -1 -1 1 -78.51 9.28 4.40 5.91
6 toluene H2 methylcyclohexane -1 -3 1 -66.96 10.66 4.42 7.59
7 pentanol H2O2 C4H9CHO H2O -1 -1 1 2 -63.89 3.83 5.00 4.62
8 C2H5O_2 C2H4OH_2 -1 1 -58.53 7.80 6.53 6.17
9 3-hexene H2O2 diethyloxirane H2O -1 -1 1 1 -56.64 2.60 1.45 2.24
10 S_C2H5_2 H2O2 OS_C2H5_2 H2O -1 -1 1 1 -52.85 3.80 2.13 1.83
11 ax-methylcyclohexene eq-methylcyclohexene -1 1 -52.60 -1.91 -0.77 -0.69
12 hexyne H2 1-hexene -1 -1 1 -46.72 0.01 -1.09 -1.18
13 2-pentyne H2 trans-2-pentene -1 -1 1 -44.82 1.54 -0.15 -0.00
14 2-pentyne H2 cis-2-pentene -1 -1 1 -43.67 1.66 -0.20 -0.16
15 2-pentyne HCN C2H5CCNCHCH3 -1 -1 1 -42.89 1.40 -1.72 -3.30
16 1-hexene H2 n-hexane -1 -1 1 -37.08 1.37 0.14 0.73
17 1-pentyne H2O C4H9CHO -1 -1 1 -34.93 -2.92 -5.37 -4.94
18 C3H7NH2 COCl2 CO_2NHC3H7_2 HCl -2 -1 1 2 -32.47 4.08 1.60 4.00
19 eq-methylcyclohexene H2 methylcyclohexane -1 -1 1 -32.10 3.65 0.73 2.07
20 trans-2-pentene Cl2 C2H5CClCHCH3 HCl -1 -1 1 1 -31.22 4.36 2.20 2.27
21 2-pentyne HCl C2H5CClCHCH3 -1 -1 1 -29.98 2.34 -1.51 -3.15
22 1-pentene ethene Heptene -1 -1 1 -25.84 3.75 0.78 0.63
23 C4H9CHO H2 pentanol -1 -1 1 -23.47 3.07 2.15 2.48
24 dimethyloxirane H2O butanediol -1 -1 1 -22.45 6.64 3.11 3.86
25 methylpyridine H2 dimethylpyrrole -1 -1 1 -20.27 1.69 0.82 1.76
26 C4H9NCO NH3 C4H9NHCONH2 -1 -1 1 -19.72 4.85 1.98 1.90
27 C3H7CN H2O C3H7CONH2 -1 -1 1 -19.34 -3.49 -5.48 -5.55
28 propylfuran H2S propylthiophene H2O -1 -1 1 1 -19.45 4.73 4.31 0.31
29 diethylamine CO HCON_C2H5_2 -1 -1 1 -17.39 -4.25 -6.88 -7.94
30 C3H7NCO H2O C3H7NH2 CO2 -1 -1 1 1 -16.98 -0.17 0.08 0.75
31 C3H7CO2C2H3 ethyl-g-butyrolactone -1 1 -16.14 2.96 1.43 0.45
32 H2C-C5-CH2 heptatriyne -1 1 -14.30 9.53 9.50 9.73
33 methylpyrazole methylimidazole -1 1 -13.14 1.14 1.13 1.33
34 1-pentene H2O pentanol -1 -1 1 -11.68 0.18 -2.08 -1.24
35 methylfuran NH3 methylpyrrole H2O -1 -1 1 1 -10.70 2.31 1.81 1.22
36 C3H7CHCO H2CO propyloxirane CO -1 -1 1 1 -9.39 6.70 5.72 6.55
37 pentanol CO HCO2C5H11 -1 -1 1 -8.53 -6.18 -7.32 -8.19
38 C3H7S_2 H2 C3H7SH -1 -1 2 -6.63 -0.44 1.46 5.20
39 pentadiene ethene ax-methylcyclohexene 1 1 -1 -6.65 -9.96 -4.84 -2.78
40 hexandione methyl-d-valerolactone -1 1 -6.45 2.26 1.66 0.74
41 C2H5CO2H methanol C2H5CO2CH3 H2O -1 -1 1 1 -5.11 2.02 1.14 1.03
42 C4H9ONO C4H9NO2 -1 1 -3.25 -0.89 -0.94 -1.09
43 n-hexane neo-hexane -1 1 -2.64 3.77 1.59 1.17
44 methylcyclohexa-1,4-diene methylcyclohexa-1,3-diene -1 1 -2.48 -1.10 -1.02 -1.06
45 1-pentene trans-2-pentene -1 1 -2.11 -0.91 -0.42 -0.76
46 toluene H2 methylcyclohexa-1,3-diene -1 -1 1 -1.47 4.42 2.76 3.69
47 cis-2-pentene trans-2-pentene -1 1 -1.15 -0.12 0.05 0.16
48 3-methylpentane dimethylbutane -1 1 -0.86 1.31 0.65 0.53
49 C2H5CO2H NH3 C2H5CONH2 H2O -1 -1 1 1 -0.43 0.80 0.39 0.18
50 n-nonane tetramethylpentane -1 1 -0.41 9.50 3.62 2.45
51 C3H7CO2H NH3 C3H7CONH2 H2O -1 -1 1 1 -0.18 0.79 0.39 0.17
MD 2.50 1.23 1.32
MAD 3.76 2.79 2.97
RMSD 4.77 3.74 3.97