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BH76 results

Density functional: B3PW91

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 -4.18 -4.59 -4.84
2 oh n2 n2ohts -1 -1 1 82.6 -13.05 -13.61 -14.21
3 h hf hfhts -1 -1 1 42.1 -7.80 -7.90 -7.99
4 hf h hfhts -1 -1 1 42.1 -7.80 -7.90 -7.99
5 h hcl hclhts -1 -1 1 17.8 -4.71 -4.79 -5.11
6 hcl h hclhts -1 -1 1 17.8 -4.71 -4.79 -5.11
7 h ch3f hfch3ts -1 -1 1 30.5 -5.93 -6.54 -6.30
8 hf ch3 hfch3ts -1 -1 1 56.9 -6.16 -7.25 -6.86
9 h f2 hf2ts -1 -1 1 1.5 -6.18 -6.38 -6.42
10 hf f hf2ts -1 -1 1 104.8 -7.91 -8.11 -8.22
11 ch3 clf ch3fclts -1 -1 1 7.1 -5.26 -6.73 -6.36
12 ch3f cl ch3fclts -1 -1 1 59.8 -7.44 -8.43 -8.53
13 f- ch3f fch3fts -1 -1 1 -0.6 -3.31 -4.37 -3.98
14 ch3f f- fch3fts -1 -1 1 -0.6 -3.31 -4.37 -3.98
15 fch3fcomp fch3fts -1 1 13.4 -3.21 -2.90 -3.25
16 fch3fcomp fch3fts -1 1 13.4 -3.21 -2.90 -3.25
17 cl- ch3cl clch3clts -1 -1 1 2.5 -2.22 -3.95 -3.98
18 ch3cl cl- clch3clts -1 -1 1 2.5 -2.22 -3.95 -3.98
19 clch3clcomp clch3clts -1 1 13.5 -3.58 -3.57 -3.94
20 clch3clcomp clch3clts -1 1 13.5 -3.58 -3.57 -3.94
21 f- ch3cl fch3clts -1 -1 1 -12.3 -4.38 -5.76 -5.10
22 cl- ch3f fch3clts -1 -1 1 19.8 -0.39 -1.88 -2.17
23 fch3clcomp1 fch3clts -1 1 3.5 -3.14 -3.07 -3.18
24 fch3clcomp2 fch3clts -1 1 29.6 -2.12 -2.01 -2.63
25 oh- ch3f hoch3fts -1 -1 1 -2.7 -4.34 -5.71 -5.50
26 ch3oh f- hoch3fts -1 -1 1 17.6 -2.84 -4.02 -3.54
27 hoch3fcomp2 hoch3fts -1 1 11.0 -4.60 -4.64 -4.90
28 hoch3fcomp1 hoch3fts -1 1 47.7 0.20 -0.23 0.18
29 h n2 hn2ts -1 -1 1 14.6 -6.48 -6.60 -7.00
30 hn2 hn2ts -1 1 10.9 0.39 0.29 0.22
31 h co hcots -1 -1 1 3.2 -3.18 -3.64 -3.76
32 hco hcots -1 1 22.8 2.57 2.25 2.28
33 h c2h4 c2h5ts -1 -1 1 2.0 -1.37 -2.11 -2.27
34 c2h5 c2h5ts -1 1 42.0 1.78 1.35 1.31
35 ch3 c2h4 c3h7ts -1 -1 1 6.4 -0.85 -3.17 -3.42
36 c3h7 c3h7ts -1 1 33.0 -0.46 -0.86 -0.67
37 hcn hcnts -1 1 48.1 -1.32 -1.23 -1.32
38 hnc hcnts -1 1 33.0 -0.19 -0.12 -0.09
39 h h cl RKT01 -1 -1 1 6.1 -4.48 -4.67 -4.89
40 H2 cl RKT01 -1 -1 1 8.0 -4.54 -4.73 -5.21
41 oh H2 RKT02 -1 -1 1 5.2 -4.29 -4.63 -4.77
42 H2O h RKT02 -1 -1 1 21.6 -5.81 -6.15 -6.18
43 ch3 H2 RKT03 -1 -1 1 11.9 -3.53 -4.15 -4.42
44 CH4 h RKT03 -1 -1 1 15.0 -4.15 -4.74 -4.80
45 oh CH4 RKT04 -1 -1 1 6.3 -4.05 -5.08 -5.06
46 H2O ch3 RKT04 -1 -1 1 19.5 -4.85 -5.91 -5.99
47 h H2 RKT06 -1 -1 1 9.7 -4.35 -4.41 -4.78
48 h H2 RKT06 -1 -1 1 9.7 -4.35 -4.41 -4.78
49 oh NH3 RKT07 -1 -1 1 3.4 -5.52 -6.52 -6.46
50 H2O NH2 RKT07 -1 -1 1 13.7 -6.16 -7.18 -7.20
51 hcl ch3 RKT08 -1 -1 1 1.8 -3.00 -4.24 -4.57
52 cl CH4 RKT08 -1 -1 1 6.8 -3.68 -4.89 -5.27
53 oh C2H6 RKT09 -1 -1 1 3.5 -4.04 -5.34 -5.33
54 H2O C2H5 RKT09 -1 -1 1 20.4 -3.91 -5.59 -5.49
55 f H2 RKT10 -1 -1 1 1.6 -5.97 -6.30 -6.23
56 hf h RKT10 -1 -1 1 33.8 -7.28 -7.61 -7.51
57 O CH4 RKT11 -1 -1 1 14.4 -6.43 -7.19 -7.17
58 oh ch3 RKT11 -1 -1 1 8.9 -4.17 -4.95 -5.08
59 h PH3 RKT12 -1 -1 1 2.9 -2.90 -3.30 -3.72
60 H2 PH2 RKT12 -1 -1 1 24.7 -2.41 -2.92 -3.66
61 h oh RKT14 -1 -1 1 10.9 -5.02 -5.25 -5.35
62 H2 O RKT14 -1 -1 1 13.2 -6.58 -6.80 -6.97
63 h H2S RKT16 -1 -1 1 3.9 -3.22 -3.67 -3.97
64 H2 HS RKT16 -1 -1 1 17.2 -2.91 -3.39 -4.04
65 O hcl RKT17 -1 -1 1 10.4 -8.15 -8.31 -8.86
66 oh cl RKT17 -1 -1 1 9.9 -6.56 -6.73 -7.46
67 NH2 ch3 RKT18 -1 -1 1 8.9 -3.04 -4.07 -4.33
68 NH CH4 RKT18 -1 -1 1 22.0 -4.76 -5.77 -5.98
69 NH2 C2H5 RKT19 -1 -1 1 9.8 -1.85 -3.52 -3.61
70 NH C2H6 RKT19 -1 -1 1 19.4 -4.69 -5.99 -6.23
71 C2H6 NH2 RKT20 -1 -1 1 11.3 -3.03 -4.58 -4.75
72 C2H5 NH3 RKT20 -1 -1 1 17.8 -2.16 -4.07 -4.07
73 NH2 CH4 RKT21 -1 -1 1 13.9 -3.19 -4.42 -4.57
74 NH3 ch3 RKT21 -1 -1 1 16.9 -3.45 -4.69 -4.85
75 C5H8 RKT22 -1 1 39.7 -3.66 -3.92 -4.85
76 C5H8 RKT22 -1 1 39.7 -3.66 -3.92 -4.85
MD -3.98 -4.63 -4.78
MAD 4.11 4.73 4.88
RMSD 4.64 5.21 5.35