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BH76 results

Density functional: MN12SX

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 -0.15 -0.22
2 oh n2 n2ohts -1 -1 1 82.6 -0.17 -0.30
3 h hf hfhts -1 -1 1 42.1 1.06 1.04
4 hf h hfhts -1 -1 1 42.1 1.06 1.04
5 h hcl hclhts -1 -1 1 17.8 0.17 0.12
6 hcl h hclhts -1 -1 1 17.8 0.17 0.12
7 h ch3f hfch3ts -1 -1 1 30.5 1.23 1.19
8 hf ch3 hfch3ts -1 -1 1 56.9 -0.77 -0.85
9 h f2 hf2ts -1 -1 1 1.5 -1.71 -1.74
10 hf f hf2ts -1 -1 1 104.8 -3.56 -3.60
11 ch3 clf ch3fclts -1 -1 1 7.1 -3.83 -4.04
12 ch3f cl ch3fclts -1 -1 1 59.8 -4.40 -4.63
13 f- ch3f fch3fts -1 -1 1 -0.6 -0.79 -0.86
14 ch3f f- fch3fts -1 -1 1 -0.6 -0.79 -0.86
15 fch3fcomp fch3fts -1 1 13.4 0.60 0.60
16 fch3fcomp fch3fts -1 1 13.4 0.60 0.60
17 cl- ch3cl clch3clts -1 -1 1 2.5 -0.49 -0.81
18 ch3cl cl- clch3clts -1 -1 1 2.5 -0.49 -0.81
19 clch3clcomp clch3clts -1 1 13.5 -0.35 -0.38
20 clch3clcomp clch3clts -1 1 13.5 -0.35 -0.38
21 f- ch3cl fch3clts -1 -1 1 -12.3 -3.96 -4.06
22 cl- ch3f fch3clts -1 -1 1 19.8 4.26 4.00
23 fch3clcomp1 fch3clts -1 1 3.5 -1.54 -1.55
24 fch3clcomp2 fch3clts -1 1 29.6 4.03 3.99
25 oh- ch3f hoch3fts -1 -1 1 -2.7 -0.88 -1.01
26 ch3oh f- hoch3fts -1 -1 1 17.6 -0.05 -0.14
27 hoch3fcomp2 hoch3fts -1 1 11.0 0.57 0.56
28 hoch3fcomp1 hoch3fts -1 1 47.7 2.63 2.63
29 h n2 hn2ts -1 -1 1 14.6 -2.17 -2.22
30 hn2 hn2ts -1 1 10.9 1.12 1.10
31 h co hcots -1 -1 1 3.2 -0.47 -0.53
32 hco hcots -1 1 22.8 -0.93 -0.96
33 h c2h4 c2h5ts -1 -1 1 2.0 -0.63 -0.73
34 c2h5 c2h5ts -1 1 42.0 0.27 0.21
35 ch3 c2h4 c3h7ts -1 -1 1 6.4 0.12 -0.24
36 c3h7 c3h7ts -1 1 33.0 0.70 0.64
37 hcn hcnts -1 1 48.1 -3.18 -3.18
38 hnc hcnts -1 1 33.0 1.11 1.12
39 h h cl RKT01 -1 -1 1 6.1 -0.80 -0.85
40 H2 cl RKT01 -1 -1 1 8.0 -0.33 -0.40
41 oh H2 RKT02 -1 -1 1 5.2 1.04 1.00
42 H2O h RKT02 -1 -1 1 21.6 -1.64 -1.67
43 ch3 H2 RKT03 -1 -1 1 11.9 0.98 0.89
44 CH4 h RKT03 -1 -1 1 15.0 0.06 -0.00
45 oh CH4 RKT04 -1 -1 1 6.3 1.48 1.36
46 H2O ch3 RKT04 -1 -1 1 19.5 -0.19 -0.32
47 h H2 RKT06 -1 -1 1 9.7 0.36 0.32
48 h H2 RKT06 -1 -1 1 9.7 0.36 0.32
49 oh NH3 RKT07 -1 -1 1 3.4 -0.08 -0.18
50 H2O NH2 RKT07 -1 -1 1 13.7 -1.45 -1.56
51 hcl ch3 RKT08 -1 -1 1 1.8 0.95 0.72
52 cl CH4 RKT08 -1 -1 1 6.8 0.51 0.27
53 oh C2H6 RKT09 -1 -1 1 3.5 1.29 1.10
54 H2O C2H5 RKT09 -1 -1 1 20.4 0.61 0.39
55 f H2 RKT10 -1 -1 1 1.6 -1.32 -1.34
56 hf h RKT10 -1 -1 1 33.8 -4.01 -4.03
57 O CH4 RKT11 -1 -1 1 14.4 0.23 0.14
58 oh ch3 RKT11 -1 -1 1 8.9 0.47 0.36
59 h PH3 RKT12 -1 -1 1 2.9 0.77 0.66
60 H2 PH2 RKT12 -1 -1 1 24.7 1.16 1.01
61 h oh RKT14 -1 -1 1 10.9 -0.90 -0.92
62 H2 O RKT14 -1 -1 1 13.2 -0.12 -0.15
63 h H2S RKT16 -1 -1 1 3.9 0.31 0.23
64 H2 HS RKT16 -1 -1 1 17.2 0.88 0.75
65 O hcl RKT17 -1 -1 1 10.4 -2.33 -2.42
66 oh cl RKT17 -1 -1 1 9.9 -2.53 -2.64
67 NH2 ch3 RKT18 -1 -1 1 8.9 0.31 0.15
68 NH CH4 RKT18 -1 -1 1 22.0 -0.08 -0.23
69 NH2 C2H5 RKT19 -1 -1 1 9.8 1.45 1.20
70 NH C2H6 RKT19 -1 -1 1 19.4 -0.13 -0.36
71 C2H6 NH2 RKT20 -1 -1 1 11.3 1.04 0.78
72 C2H5 NH3 RKT20 -1 -1 1 17.8 1.83 1.55
73 NH2 CH4 RKT21 -1 -1 1 13.9 1.08 0.91
74 NH3 ch3 RKT21 -1 -1 1 16.9 0.68 0.50
75 C5H8 RKT22 -1 1 39.7 -0.69 -0.78
76 C5H8 RKT22 -1 1 39.7 -0.69 -0.78
MD -0.15 -0.25
MAD 1.14 1.14
RMSD 1.59 1.60