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BH76 results

Density functional: MN15

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(BJ)
1 h n2o n2ohts -1 -1 1 17.7 -1.80 -1.80
2 oh n2 n2ohts -1 -1 1 82.6 -6.63 -6.64
3 h hf hfhts -1 -1 1 42.1 -3.89 -3.89
4 hf h hfhts -1 -1 1 42.1 -3.89 -3.89
5 h hcl hclhts -1 -1 1 17.8 0.69 0.69
6 hcl h hclhts -1 -1 1 17.8 0.69 0.69
7 h ch3f hfch3ts -1 -1 1 30.5 -0.66 -0.66
8 hf ch3 hfch3ts -1 -1 1 56.9 -4.15 -4.15
9 h f2 hf2ts -1 -1 1 1.5 -2.58 -2.58
10 hf f hf2ts -1 -1 1 104.8 -4.52 -4.52
11 ch3 clf ch3fclts -1 -1 1 7.1 -2.64 -2.64
12 ch3f cl ch3fclts -1 -1 1 59.8 -3.04 -3.04
13 f- ch3f fch3fts -1 -1 1 -0.6 -3.05 -3.05
14 ch3f f- fch3fts -1 -1 1 -0.6 -3.05 -3.05
15 fch3fcomp fch3fts -1 1 13.4 -0.42 -0.42
16 fch3fcomp fch3fts -1 1 13.4 -0.42 -0.42
17 cl- ch3cl clch3clts -1 -1 1 2.5 -1.72 -1.73
18 ch3cl cl- clch3clts -1 -1 1 2.5 -1.72 -1.73
19 clch3clcomp clch3clts -1 1 13.5 -0.97 -0.97
20 clch3clcomp clch3clts -1 1 13.5 -0.97 -0.97
21 f- ch3cl fch3clts -1 -1 1 -12.3 -4.91 -4.91
22 cl- ch3f fch3clts -1 -1 1 19.8 1.90 1.90
23 fch3clcomp1 fch3clts -1 1 3.5 -1.69 -1.69
24 fch3clcomp2 fch3clts -1 1 29.6 2.56 2.56
25 oh- ch3f hoch3fts -1 -1 1 -2.7 -2.95 -2.96
26 ch3oh f- hoch3fts -1 -1 1 17.6 -2.86 -2.86
27 hoch3fcomp2 hoch3fts -1 1 11.0 -0.58 -0.58
28 hoch3fcomp1 hoch3fts -1 1 47.7 1.02 1.02
29 h n2 hn2ts -1 -1 1 14.6 -2.41 -2.41
30 hn2 hn2ts -1 1 10.9 1.27 1.27
31 h co hcots -1 -1 1 3.2 0.01 0.01
32 hco hcots -1 1 22.8 -0.13 -0.13
33 h c2h4 c2h5ts -1 -1 1 2.0 0.33 0.32
34 c2h5 c2h5ts -1 1 42.0 0.78 0.78
35 ch3 c2h4 c3h7ts -1 -1 1 6.4 -0.40 -0.40
36 c3h7 c3h7ts -1 1 33.0 -0.04 -0.04
37 hcn hcnts -1 1 48.1 -2.67 -2.67
38 hnc hcnts -1 1 33.0 0.89 0.89
39 h h cl RKT01 -1 -1 1 6.1 -0.65 -0.65
40 H2 cl RKT01 -1 -1 1 8.0 -1.25 -1.25
41 oh H2 RKT02 -1 -1 1 5.2 -1.03 -1.03
42 H2O h RKT02 -1 -1 1 21.6 -1.44 -1.44
43 ch3 H2 RKT03 -1 -1 1 11.9 -0.01 -0.01
44 CH4 h RKT03 -1 -1 1 15.0 0.15 0.15
45 oh CH4 RKT04 -1 -1 1 6.3 -0.45 -0.45
46 H2O ch3 RKT04 -1 -1 1 19.5 -0.92 -0.92
47 h H2 RKT06 -1 -1 1 9.7 0.02 0.02
48 h H2 RKT06 -1 -1 1 9.7 0.02 0.02
49 oh NH3 RKT07 -1 -1 1 3.4 -1.08 -1.08
50 H2O NH2 RKT07 -1 -1 1 13.7 -2.20 -2.20
51 hcl ch3 RKT08 -1 -1 1 1.8 0.87 0.87
52 cl CH4 RKT08 -1 -1 1 6.8 0.43 0.43
53 oh C2H6 RKT09 -1 -1 1 3.5 -0.49 -0.50
54 H2O C2H5 RKT09 -1 -1 1 20.4 -0.18 -0.19
55 f H2 RKT10 -1 -1 1 1.6 -3.26 -3.26
56 hf h RKT10 -1 -1 1 33.8 -2.92 -2.92
57 O CH4 RKT11 -1 -1 1 14.4 -1.59 -1.59
58 oh ch3 RKT11 -1 -1 1 8.9 -0.52 -0.52
59 h PH3 RKT12 -1 -1 1 2.9 0.83 0.82
60 H2 PH2 RKT12 -1 -1 1 24.7 -0.05 -0.05
61 h oh RKT14 -1 -1 1 10.9 -1.04 -1.04
62 H2 O RKT14 -1 -1 1 13.2 -2.17 -2.17
63 h H2S RKT16 -1 -1 1 3.9 0.36 0.36
64 H2 HS RKT16 -1 -1 1 17.2 -0.36 -0.36
65 O hcl RKT17 -1 -1 1 10.4 -2.49 -2.49
66 oh cl RKT17 -1 -1 1 9.9 -1.86 -1.86
67 NH2 ch3 RKT18 -1 -1 1 8.9 0.36 0.36
68 NH CH4 RKT18 -1 -1 1 22.0 -1.88 -1.88
69 NH2 C2H5 RKT19 -1 -1 1 9.8 1.32 1.31
70 NH C2H6 RKT19 -1 -1 1 19.4 -1.90 -1.91
71 C2H6 NH2 RKT20 -1 -1 1 11.3 -0.19 -0.20
72 C2H5 NH3 RKT20 -1 -1 1 17.8 1.34 1.33
73 NH2 CH4 RKT21 -1 -1 1 13.9 -0.21 -0.21
74 NH3 ch3 RKT21 -1 -1 1 16.9 0.34 0.34
75 C5H8 RKT22 -1 1 39.7 -1.31 -1.31
76 C5H8 RKT22 -1 1 39.7 -1.31 -1.31
MD -1.07 -1.07
MAD 1.50 1.50
RMSD 2.00 2.00