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BH76 results

Density functional: PW91P86

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)
1 h n2o n2ohts -1 -1 1 17.7 -11.85 -12.01
2 oh n2 n2ohts -1 -1 1 82.6 -30.97 -31.20
3 h hf hfhts -1 -1 1 42.1 -18.09 -18.13
4 hf h hfhts -1 -1 1 42.1 -18.09 -18.13
5 h hcl hclhts -1 -1 1 17.8 -11.83 -11.85
6 hcl h hclhts -1 -1 1 17.8 -11.83 -11.85
7 h ch3f hfch3ts -1 -1 1 30.5 -16.07 -16.30
8 hf ch3 hfch3ts -1 -1 1 56.9 -17.49 -17.94
9 h f2 hf2ts -1 -1 1 1.5 -14.19 -14.24
10 hf f hf2ts -1 -1 1 104.8 -26.34 -26.40
11 ch3 clf ch3fclts -1 -1 1 7.1 -14.45 -14.99
12 ch3f cl ch3fclts -1 -1 1 59.8 -20.21 -20.53
13 f- ch3f fch3fts -1 -1 1 -0.6 -12.21 -12.67
14 ch3f f- fch3fts -1 -1 1 -0.6 -12.21 -12.67
15 fch3fcomp fch3fts -1 1 13.4 -7.93 -7.83
16 fch3fcomp fch3fts -1 1 13.4 -7.93 -7.83
17 cl- ch3cl clch3clts -1 -1 1 2.5 -9.47 -10.22
18 ch3cl cl- clch3clts -1 -1 1 2.5 -9.47 -10.22
19 clch3clcomp clch3clts -1 1 13.5 -7.82 -7.87
20 clch3clcomp clch3clts -1 1 13.5 -7.82 -7.87
21 f- ch3cl fch3clts -1 -1 1 -12.3 -12.01 -12.61
22 cl- ch3f fch3clts -1 -1 1 19.8 -9.19 -9.84
23 fch3clcomp1 fch3clts -1 1 3.5 -5.72 -5.71
24 fch3clcomp2 fch3clts -1 1 29.6 -8.27 -8.28
25 oh- ch3f hoch3fts -1 -1 1 -2.7 -13.13 -13.72
26 ch3oh f- hoch3fts -1 -1 1 17.6 -12.78 -13.29
27 hoch3fcomp2 hoch3fts -1 1 11.0 -9.68 -9.75
28 hoch3fcomp1 hoch3fts -1 1 47.7 -4.65 -4.90
29 h n2 hn2ts -1 -1 1 14.6 -13.13 -13.19
30 hn2 hn2ts -1 1 10.9 -1.61 -1.65
31 h co hcots -1 -1 1 3.2 -8.10 -8.29
32 hco hcots -1 1 22.8 2.02 1.89
33 h c2h4 c2h5ts -1 -1 1 2.0 -5.44 -5.74
34 c2h5 c2h5ts -1 1 42.0 -1.50 -1.68
35 ch3 c2h4 c3h7ts -1 -1 1 6.4 -6.28 -7.14
36 c3h7 c3h7ts -1 1 33.0 -3.91 -4.05
37 hcn hcnts -1 1 48.1 -2.57 -2.52
38 hnc hcnts -1 1 33.0 -2.06 -2.03
39 h h cl RKT01 -1 -1 1 6.1 -9.70 -9.79
40 H2 cl RKT01 -1 -1 1 8.0 -10.46 -10.55
41 oh H2 RKT02 -1 -1 1 5.2 -12.91 -13.06
42 H2O h RKT02 -1 -1 1 21.6 -12.18 -12.33
43 ch3 H2 RKT03 -1 -1 1 11.9 -9.00 -9.24
44 CH4 h RKT03 -1 -1 1 15.0 -9.61 -9.83
45 oh CH4 RKT04 -1 -1 1 6.3 -13.38 -13.74
46 H2O ch3 RKT04 -1 -1 1 19.5 -11.95 -12.31
47 h H2 RKT06 -1 -1 1 9.7 -9.51 -9.54
48 h H2 RKT06 -1 -1 1 9.7 -9.51 -9.54
49 oh NH3 RKT07 -1 -1 1 3.4 -17.06 -17.46
50 H2O NH2 RKT07 -1 -1 1 13.7 -16.30 -16.70
51 hcl ch3 RKT08 -1 -1 1 1.8 -8.76 -9.23
52 cl CH4 RKT08 -1 -1 1 6.8 -10.13 -10.59
53 oh C2H6 RKT09 -1 -1 1 3.5 -13.98 -14.40
54 H2O C2H5 RKT09 -1 -1 1 20.4 -10.92 -11.50
55 f H2 RKT10 -1 -1 1 1.6 -15.66 -15.81
56 hf h RKT10 -1 -1 1 33.8 -12.88 -13.03
57 O CH4 RKT11 -1 -1 1 14.4 -16.33 -16.59
58 oh ch3 RKT11 -1 -1 1 8.9 -10.68 -10.96
59 h PH3 RKT12 -1 -1 1 2.9 -7.98 -8.12
60 H2 PH2 RKT12 -1 -1 1 24.7 -7.09 -7.28
61 h oh RKT14 -1 -1 1 10.9 -11.16 -11.27
62 H2 O RKT14 -1 -1 1 13.2 -16.10 -16.21
63 h H2S RKT16 -1 -1 1 3.9 -8.48 -8.67
64 H2 HS RKT16 -1 -1 1 17.2 -8.34 -8.54
65 O hcl RKT17 -1 -1 1 10.4 -22.60 -22.67
66 oh cl RKT17 -1 -1 1 9.9 -18.31 -18.39
67 NH2 ch3 RKT18 -1 -1 1 8.9 -9.53 -9.90
68 NH CH4 RKT18 -1 -1 1 22.0 -12.91 -13.28
69 NH2 C2H5 RKT19 -1 -1 1 9.8 -8.18 -8.77
70 NH C2H6 RKT19 -1 -1 1 19.4 -13.39 -13.82
71 C2H6 NH2 RKT20 -1 -1 1 11.3 -11.40 -11.91
72 C2H5 NH3 RKT20 -1 -1 1 17.8 -9.02 -9.67
73 NH2 CH4 RKT21 -1 -1 1 13.9 -11.02 -11.45
74 NH3 ch3 RKT21 -1 -1 1 16.9 -10.45 -10.88
75 C5H8 RKT22 -1 1 39.7 -8.74 -8.80
76 C5H8 RKT22 -1 1 39.7 -8.74 -8.80
MD -11.17 -11.42
MAD 11.22 11.47
RMSD 12.34 12.58