back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to BH76 main page   back to TPSS0 main page

BH76 results

Density functional: TPSS0

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 h n2o n2ohts -1 -1 1 17.7 -6.12 -6.39 -6.63
2 oh n2 n2ohts -1 -1 1 82.6 -7.64 -8.02 -8.52
3 h hf hfhts -1 -1 1 42.1 -8.22 -8.29 -8.37
4 hf h hfhts -1 -1 1 42.1 -8.22 -8.29 -8.37
5 h hcl hclhts -1 -1 1 17.8 -7.17 -7.23 -7.48
6 hcl h hclhts -1 -1 1 17.8 -7.17 -7.23 -7.48
7 h ch3f hfch3ts -1 -1 1 30.5 -6.44 -6.86 -6.72
8 hf ch3 hfch3ts -1 -1 1 56.9 -5.76 -6.52 -6.30
9 h f2 hf2ts -1 -1 1 1.5 -7.57 -7.72 -7.76
10 hf f hf2ts -1 -1 1 104.8 -5.01 -5.17 -5.25
11 ch3 clf ch3fclts -1 -1 1 7.1 -4.12 -5.14 -4.92
12 ch3f cl ch3fclts -1 -1 1 59.8 -5.36 -6.05 -6.15
13 f- ch3f fch3fts -1 -1 1 -0.6 -4.23 -4.96 -4.74
14 ch3f f- fch3fts -1 -1 1 -0.6 -4.23 -4.96 -4.74
15 fch3fcomp fch3fts -1 1 13.4 -3.26 -3.07 -3.29
16 fch3fcomp fch3fts -1 1 13.4 -3.26 -3.07 -3.29
17 cl- ch3cl clch3clts -1 -1 1 2.5 -3.38 -4.57 -4.66
18 ch3cl cl- clch3clts -1 -1 1 2.5 -3.38 -4.57 -4.66
19 clch3clcomp clch3clts -1 1 13.5 -3.92 -3.93 -4.20
20 clch3clcomp clch3clts -1 1 13.5 -3.92 -3.93 -4.20
21 f- ch3cl fch3clts -1 -1 1 -12.3 -6.08 -7.03 -6.62
22 cl- ch3f fch3clts -1 -1 1 19.8 0.48 -0.54 -0.86
23 fch3clcomp1 fch3clts -1 1 3.5 -3.88 -3.85 -3.91
24 fch3clcomp2 fch3clts -1 1 29.6 -0.46 -0.41 -0.89
25 oh- ch3f hoch3fts -1 -1 1 -2.7 -4.98 -5.92 -5.86
26 ch3oh f- hoch3fts -1 -1 1 17.6 -4.04 -4.85 -4.56
27 hoch3fcomp2 hoch3fts -1 1 11.0 -4.30 -4.32 -4.54
28 hoch3fcomp1 hoch3fts -1 1 47.7 -0.72 -1.01 -0.74
29 h n2 hn2ts -1 -1 1 14.6 -8.86 -8.94 -9.25
30 hn2 hn2ts -1 1 10.9 0.10 0.04 -0.02
31 h co hcots -1 -1 1 3.2 -6.40 -6.70 -6.85
32 hco hcots -1 1 22.8 1.73 1.51 1.50
33 h c2h4 c2h5ts -1 -1 1 2.0 -5.48 -5.99 -6.17
34 c2h5 c2h5ts -1 1 42.0 1.68 1.37 1.32
35 ch3 c2h4 c3h7ts -1 -1 1 6.4 -1.20 -2.79 -3.11
36 c3h7 c3h7ts -1 1 33.0 -0.38 -0.68 -0.52
37 hcn hcnts -1 1 48.1 -0.51 -0.45 -0.51
38 hnc hcnts -1 1 33.0 0.70 0.75 0.77
39 h h cl RKT01 -1 -1 1 6.1 -8.06 -8.19 -8.37
40 H2 cl RKT01 -1 -1 1 8.0 -3.78 -3.91 -4.29
41 oh H2 RKT02 -1 -1 1 5.2 -1.99 -2.22 -2.36
42 H2O h RKT02 -1 -1 1 21.6 -10.50 -10.72 -10.78
43 ch3 H2 RKT03 -1 -1 1 11.9 -2.77 -3.17 -3.45
44 CH4 h RKT03 -1 -1 1 15.0 -7.32 -7.71 -7.81
45 oh CH4 RKT04 -1 -1 1 6.3 -1.15 -1.85 -1.91
46 H2O ch3 RKT04 -1 -1 1 19.5 -5.00 -5.72 -5.85
47 h H2 RKT06 -1 -1 1 9.7 -7.70 -7.73 -8.03
48 h H2 RKT06 -1 -1 1 9.7 -7.70 -7.73 -8.03
49 oh NH3 RKT07 -1 -1 1 3.4 -2.15 -2.81 -2.87
50 H2O NH2 RKT07 -1 -1 1 13.7 -3.98 -4.65 -4.76
51 hcl ch3 RKT08 -1 -1 1 1.8 -2.28 -3.10 -3.43
52 cl CH4 RKT08 -1 -1 1 6.8 -2.55 -3.35 -3.72
53 oh C2H6 RKT09 -1 -1 1 3.5 -1.07 -1.99 -2.03
54 H2O C2H5 RKT09 -1 -1 1 20.4 -4.47 -5.64 -5.65
55 f H2 RKT10 -1 -1 1 1.6 -3.56 -3.79 -3.76
56 hf h RKT10 -1 -1 1 33.8 -12.81 -13.04 -13.00
57 O CH4 RKT11 -1 -1 1 14.4 -2.51 -3.02 -3.06
58 oh ch3 RKT11 -1 -1 1 8.9 -3.96 -4.49 -4.65
59 h PH3 RKT12 -1 -1 1 2.9 -5.94 -6.22 -6.56
60 H2 PH2 RKT12 -1 -1 1 24.7 -3.11 -3.46 -4.06
61 h oh RKT14 -1 -1 1 10.9 -9.13 -9.28 -9.38
62 H2 O RKT14 -1 -1 1 13.2 -3.03 -3.18 -3.33
63 h H2S RKT16 -1 -1 1 3.9 -6.33 -6.64 -6.90
64 H2 HS RKT16 -1 -1 1 17.2 -2.56 -2.88 -3.41
65 O hcl RKT17 -1 -1 1 10.4 -3.39 -3.50 -3.92
66 oh cl RKT17 -1 -1 1 9.9 -5.12 -5.23 -5.80
67 NH2 ch3 RKT18 -1 -1 1 8.9 -2.40 -3.09 -3.37
68 NH CH4 RKT18 -1 -1 1 22.0 -1.39 -2.07 -2.31
69 NH2 C2H5 RKT19 -1 -1 1 9.8 -1.45 -2.60 -2.77
70 NH C2H6 RKT19 -1 -1 1 19.4 -1.10 -1.99 -2.24
71 C2H6 NH2 RKT20 -1 -1 1 11.3 -0.43 -1.51 -1.71
72 C2H5 NH3 RKT20 -1 -1 1 17.8 -1.90 -3.23 -3.33
73 NH2 CH4 RKT21 -1 -1 1 13.9 -0.72 -1.55 -1.75
74 NH3 ch3 RKT21 -1 -1 1 16.9 -2.84 -3.68 -3.90
75 C5H8 RKT22 -1 1 39.7 -1.21 -1.37 -2.11
76 C5H8 RKT22 -1 1 39.7 -1.21 -1.37 -2.11
MD -3.94 -4.39 -4.54
MAD 4.06 4.48 4.64
RMSD 4.89 5.21 5.34