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BH76 results

Density functional: HCTH

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 -2.88 -3.39 -4.31
2 oh n2 n2ohts -1 -1 1 82.6 -23.77 -24.51 -26.78
3 h hf hfhts -1 -1 1 42.1 -6.90 -7.04 -7.35
4 hf h hfhts -1 -1 1 42.1 -6.90 -7.04 -7.35
5 h hcl hclhts -1 -1 1 17.8 -3.47 -3.54 -4.84
6 hcl h hclhts -1 -1 1 17.8 -3.47 -3.54 -4.84
7 h ch3f hfch3ts -1 -1 1 30.5 -7.43 -8.15 -7.95
8 hf ch3 hfch3ts -1 -1 1 56.9 -6.92 -8.35 -8.45
9 h f2 hf2ts -1 -1 1 1.5 -7.31 -7.50 -7.82
10 hf f hf2ts -1 -1 1 104.8 -14.45 -14.64 -15.18
11 ch3 clf ch3fclts -1 -1 1 7.1 -9.45 -11.18 -11.15
12 ch3f cl ch3fclts -1 -1 1 59.8 -13.20 -14.22 -15.57
13 f- ch3f fch3fts -1 -1 1 -0.6 -4.94 -6.42 -6.58
14 ch3f f- fch3fts -1 -1 1 -0.6 -4.94 -6.42 -6.58
15 fch3fcomp fch3fts -1 1 13.4 -4.06 -3.74 -4.56
16 fch3fcomp fch3fts -1 1 13.4 -4.06 -3.74 -4.56
17 cl- ch3cl clch3clts -1 -1 1 2.5 -2.46 -4.82 -5.72
18 ch3cl cl- clch3clts -1 -1 1 2.5 -2.46 -4.82 -5.72
19 clch3clcomp clch3clts -1 1 13.5 -3.16 -3.32 -4.75
20 clch3clcomp clch3clts -1 1 13.5 -3.16 -3.32 -4.75
21 f- ch3cl fch3clts -1 -1 1 -12.3 -4.94 -6.84 -5.81
22 cl- ch3f fch3clts -1 -1 1 19.8 -2.66 -4.73 -8.16
23 fch3clcomp1 fch3clts -1 1 3.5 -2.71 -2.68 -2.49
24 fch3clcomp2 fch3clts -1 1 29.6 -3.75 -3.76 -7.62
25 oh- ch3f hoch3fts -1 -1 1 -2.7 -6.29 -8.14 -8.95
26 ch3oh f- hoch3fts -1 -1 1 17.6 -4.88 -6.50 -6.33
27 hoch3fcomp2 hoch3fts -1 1 11.0 -5.93 -6.14 -7.20
28 hoch3fcomp1 hoch3fts -1 1 47.7 -1.39 -2.17 -1.67
29 h n2 hn2ts -1 -1 1 14.6 -6.45 -6.63 -7.82
30 hn2 hn2ts -1 1 10.9 0.31 0.17 -0.08
31 h co hcots -1 -1 1 3.2 -2.23 -2.84 -3.77
32 hco hcots -1 1 22.8 3.97 3.55 3.23
33 h c2h4 c2h5ts -1 -1 1 2.0 0.18 -0.76 -1.68
34 c2h5 c2h5ts -1 1 42.0 1.19 0.62 0.04
35 ch3 c2h4 c3h7ts -1 -1 1 6.4 -1.10 -3.83 -5.78
36 c3h7 c3h7ts -1 1 33.0 -3.33 -3.79 -2.93
37 hcn hcnts -1 1 48.1 -1.32 -1.18 -1.40
38 hnc hcnts -1 1 33.0 -1.07 -0.97 -0.82
39 h h cl RKT01 -1 -1 1 6.1 -4.65 -4.93 -5.72
40 H2 cl RKT01 -1 -1 1 8.0 -4.72 -5.00 -6.94
41 oh H2 RKT02 -1 -1 1 5.2 -6.64 -7.12 -7.79
42 H2O h RKT02 -1 -1 1 21.6 -6.37 -6.84 -7.18
43 ch3 H2 RKT03 -1 -1 1 11.9 -3.31 -4.06 -5.20
44 CH4 h RKT03 -1 -1 1 15.0 -4.54 -5.25 -5.82
45 oh CH4 RKT04 -1 -1 1 6.3 -7.64 -8.75 -9.51
46 H2O ch3 RKT04 -1 -1 1 19.5 -6.04 -7.18 -8.19
47 h H2 RKT06 -1 -1 1 9.7 -2.91 -2.99 -3.91
48 h H2 RKT06 -1 -1 1 9.7 -2.91 -2.99 -3.91
49 oh NH3 RKT07 -1 -1 1 3.4 -10.44 -11.71 -12.38
50 H2O NH2 RKT07 -1 -1 1 13.7 -9.52 -10.81 -11.69
51 hcl ch3 RKT08 -1 -1 1 1.8 -3.59 -5.08 -6.45
52 cl CH4 RKT08 -1 -1 1 6.8 -4.89 -6.34 -8.28
53 oh C2H6 RKT09 -1 -1 1 3.5 -8.28 -9.60 -10.37
54 H2O C2H5 RKT09 -1 -1 1 20.4 -4.88 -6.70 -7.39
55 f H2 RKT10 -1 -1 1 1.6 -10.46 -10.94 -11.09
56 hf h RKT10 -1 -1 1 33.8 -7.82 -8.30 -8.36
57 O CH4 RKT11 -1 -1 1 14.4 -8.71 -9.55 -10.20
58 oh ch3 RKT11 -1 -1 1 8.9 -7.60 -8.47 -9.47
59 h PH3 RKT12 -1 -1 1 2.9 -2.77 -3.21 -4.34
60 H2 PH2 RKT12 -1 -1 1 24.7 -0.25 -0.85 -3.51
61 h oh RKT14 -1 -1 1 10.9 -7.74 -8.07 -8.53
62 H2 O RKT14 -1 -1 1 13.2 -7.52 -7.85 -8.54
63 h H2S RKT16 -1 -1 1 3.9 -2.68 -3.28 -4.32
64 H2 HS RKT16 -1 -1 1 17.2 -1.40 -2.05 -4.62
65 O hcl RKT17 -1 -1 1 10.4 -13.92 -14.16 -15.99
66 oh cl RKT17 -1 -1 1 9.9 -14.11 -14.35 -17.09
67 NH2 ch3 RKT18 -1 -1 1 8.9 -5.99 -7.16 -8.35
68 NH CH4 RKT18 -1 -1 1 22.0 -5.71 -6.85 -7.97
69 NH2 C2H5 RKT19 -1 -1 1 9.8 -4.38 -6.24 -7.11
70 NH C2H6 RKT19 -1 -1 1 19.4 -6.10 -7.46 -8.59
71 C2H6 NH2 RKT20 -1 -1 1 11.3 -5.65 -7.24 -8.26
72 C2H5 NH3 RKT20 -1 -1 1 17.8 -3.07 -5.14 -5.88
73 NH2 CH4 RKT21 -1 -1 1 13.9 -5.28 -6.63 -7.64
74 NH3 ch3 RKT21 -1 -1 1 16.9 -4.70 -6.06 -7.12
75 C5H8 RKT22 -1 1 39.7 -3.91 -4.13 -7.06
76 C5H8 RKT22 -1 1 39.7 -3.91 -4.13 -7.06
MD -5.30 -6.10 -7.05
MAD 5.45 6.22 7.14
RMSD 6.63 7.33 8.21