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BH76 results

Density functional: MPW1B95

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 -2.08 -2.28 -2.25
2 oh n2 n2ohts -1 -1 1 82.6 -9.25 -9.55 -9.57
3 h hf hfhts -1 -1 1 42.1 -4.66 -4.72 -4.71
4 hf h hfhts -1 -1 1 42.1 -4.66 -4.72 -4.71
5 h hcl hclhts -1 -1 1 17.8 -2.20 -2.24 -2.32
6 hcl h hclhts -1 -1 1 17.8 -2.20 -2.24 -2.32
7 h ch3f hfch3ts -1 -1 1 30.5 -2.43 -2.73 -2.54
8 hf ch3 hfch3ts -1 -1 1 56.9 -5.86 -6.45 -6.07
9 h f2 hf2ts -1 -1 1 1.5 -4.12 -4.20 -4.19
10 hf f hf2ts -1 -1 1 104.8 -4.22 -4.30 -4.31
11 ch3 clf ch3fclts -1 -1 1 7.1 -4.54 -5.27 -4.95
12 ch3f cl ch3fclts -1 -1 1 59.8 -4.42 -4.87 -4.85
13 f- ch3f fch3fts -1 -1 1 -0.6 -2.72 -3.32 -2.90
14 ch3f f- fch3fts -1 -1 1 -0.6 -2.72 -3.32 -2.90
15 fch3fcomp fch3fts -1 1 13.4 -1.26 -1.13 -1.27
16 fch3fcomp fch3fts -1 1 13.4 -1.26 -1.13 -1.27
17 cl- ch3cl clch3clts -1 -1 1 2.5 -1.48 -2.44 -2.10
18 ch3cl cl- clch3clts -1 -1 1 2.5 -1.48 -2.44 -2.10
19 clch3clcomp clch3clts -1 1 13.5 -1.82 -1.88 -1.92
20 clch3clcomp clch3clts -1 1 13.5 -1.82 -1.88 -1.92
21 f- ch3cl fch3clts -1 -1 1 -12.3 -4.01 -4.78 -4.23
22 cl- ch3f fch3clts -1 -1 1 19.8 0.76 -0.09 0.18
23 fch3clcomp1 fch3clts -1 1 3.5 -1.85 -1.84 -1.86
24 fch3clcomp2 fch3clts -1 1 29.6 0.34 0.34 0.21
25 oh- ch3f hoch3fts -1 -1 1 -2.7 -3.66 -4.43 -3.99
26 ch3oh f- hoch3fts -1 -1 1 17.6 -2.03 -2.70 -2.23
27 hoch3fcomp2 hoch3fts -1 1 11.0 -2.44 -2.52 -2.50
28 hoch3fcomp1 hoch3fts -1 1 47.7 1.02 0.71 1.02
29 h n2 hn2ts -1 -1 1 14.6 -3.85 -3.92 -3.98
30 hn2 hn2ts -1 1 10.9 0.84 0.79 0.80
31 h co hcots -1 -1 1 3.2 -1.64 -1.88 -1.79
32 hco hcots -1 1 22.8 1.69 1.52 1.61
33 h c2h4 c2h5ts -1 -1 1 2.0 -0.44 -0.83 -0.69
34 c2h5 c2h5ts -1 1 42.0 0.32 0.09 0.18
35 ch3 c2h4 c3h7ts -1 -1 1 6.4 -1.48 -2.62 -2.30
36 c3h7 c3h7ts -1 1 33.0 -0.17 -0.36 -0.28
37 hcn hcnts -1 1 48.1 -1.83 -1.78 -1.83
38 hnc hcnts -1 1 33.0 -0.02 0.02 0.01
39 h h cl RKT01 -1 -1 1 6.1 -2.85 -2.96 -2.96
40 H2 cl RKT01 -1 -1 1 8.0 -4.38 -4.50 -4.57
41 oh H2 RKT02 -1 -1 1 5.2 -3.51 -3.70 -3.62
42 H2O h RKT02 -1 -1 1 21.6 -3.60 -3.79 -3.68
43 ch3 H2 RKT03 -1 -1 1 11.9 -3.80 -4.10 -4.02
44 CH4 h RKT03 -1 -1 1 15.0 -1.77 -2.05 -1.94
45 oh CH4 RKT04 -1 -1 1 6.3 -3.01 -3.47 -3.30
46 H2O ch3 RKT04 -1 -1 1 19.5 -5.02 -5.50 -5.35
47 h H2 RKT06 -1 -1 1 9.7 -2.15 -2.18 -2.24
48 h H2 RKT06 -1 -1 1 9.7 -2.15 -2.18 -2.24
49 oh NH3 RKT07 -1 -1 1 3.4 -3.55 -4.07 -3.81
50 H2O NH2 RKT07 -1 -1 1 13.7 -4.86 -5.39 -5.14
51 hcl ch3 RKT08 -1 -1 1 1.8 -3.23 -3.84 -3.75
52 cl CH4 RKT08 -1 -1 1 6.8 -2.74 -3.33 -3.27
53 oh C2H6 RKT09 -1 -1 1 3.5 -3.01 -3.59 -3.43
54 H2O C2H5 RKT09 -1 -1 1 20.4 -4.03 -4.81 -4.52
55 f H2 RKT10 -1 -1 1 1.6 -5.13 -5.32 -5.19
56 hf h RKT10 -1 -1 1 33.8 -5.54 -5.74 -5.60
57 O CH4 RKT11 -1 -1 1 14.4 -3.88 -4.22 -4.09
58 oh ch3 RKT11 -1 -1 1 8.9 -5.09 -5.45 -5.34
59 h PH3 RKT12 -1 -1 1 2.9 -1.30 -1.48 -1.55
60 H2 PH2 RKT12 -1 -1 1 24.7 -2.87 -3.12 -3.24
61 h oh RKT14 -1 -1 1 10.9 -3.63 -3.76 -3.70
62 H2 O RKT14 -1 -1 1 13.2 -4.34 -4.48 -4.44
63 h H2S RKT16 -1 -1 1 3.9 -1.44 -1.68 -1.66
64 H2 HS RKT16 -1 -1 1 17.2 -2.93 -3.20 -3.26
65 O hcl RKT17 -1 -1 1 10.4 -5.21 -5.31 -5.43
66 oh cl RKT17 -1 -1 1 9.9 -5.93 -6.03 -6.20
67 NH2 ch3 RKT18 -1 -1 1 8.9 -3.81 -4.30 -4.20
68 NH CH4 RKT18 -1 -1 1 22.0 -2.68 -3.16 -3.05
69 NH2 C2H5 RKT19 -1 -1 1 9.8 -2.58 -3.37 -3.14
70 NH C2H6 RKT19 -1 -1 1 19.4 -2.65 -3.24 -3.16
71 C2H6 NH2 RKT20 -1 -1 1 11.3 -2.49 -3.19 -3.06
72 C2H5 NH3 RKT20 -1 -1 1 17.8 -2.09 -2.99 -2.72
73 NH2 CH4 RKT21 -1 -1 1 13.9 -2.63 -3.19 -3.04
74 NH3 ch3 RKT21 -1 -1 1 16.9 -3.44 -4.00 -3.86
75 C5H8 RKT22 -1 1 39.7 -2.25 -2.31 -2.56
76 C5H8 RKT22 -1 1 39.7 -2.25 -2.31 -2.56
MD -2.78 -3.11 -3.02
MAD 2.91 3.21 3.13
RMSD 3.32 3.63 3.54