back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to BUT14DIOL main page   back to PW91P86 main page

BUT14DIOL 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 B1 B2 -1 1 0.15 -0.07 -0.15
2 B1 B3 -1 1 0.30 0.90 0.71
3 B1 B4 -1 1 1.31 0.62 0.39
4 B1 B5 -1 1 1.44 0.74 0.53
5 B1 B6 -1 1 1.72 0.58 0.33
6 B1 B7 -1 1 2.07 0.25 0.07
7 B1 B8 -1 1 1.77 0.93 1.19
8 B1 B9 -1 1 2.25 0.49 0.65
9 B1 B10 -1 1 2.03 0.70 0.91
10 B1 B11 -1 1 2.10 1.23 1.23
11 B1 B12 -1 1 2.00 1.46 1.51
12 B1 B13 -1 1 2.15 0.71 0.91
13 B1 B14 -1 1 2.22 0.50 0.66
14 B1 B15 -1 1 2.42 1.03 0.98
15 B1 B16 -1 1 2.23 0.70 0.98
16 B1 B17 -1 1 2.25 0.71 0.89
17 B1 B18 -1 1 2.58 0.45 0.69
18 B1 B19 -1 1 2.59 0.45 0.58
19 B1 B20 -1 1 2.63 0.41 0.52
20 B1 B21 -1 1 2.48 0.63 0.87
21 B1 B22 -1 1 2.74 0.43 0.67
22 B1 B23 -1 1 2.55 0.66 0.94
23 B1 B24 -1 1 2.53 0.84 1.10
24 B1 B25 -1 1 2.72 0.39 0.70
25 B1 B26 -1 1 2.69 0.47 0.67
26 B1 B27 -1 1 2.49 0.76 1.14
27 B1 B28 -1 1 2.72 0.65 0.84
28 B1 B29 -1 1 2.83 0.39 0.49
29 B1 B30 -1 1 2.85 0.48 0.61
30 B1 B31 -1 1 2.85 0.48 0.61
31 B1 B32 -1 1 2.52 0.82 1.15
32 B1 B33 -1 1 2.63 0.59 0.93
33 B1 B34 -1 1 3.10 0.89 0.80
34 B1 B35 -1 1 2.72 0.43 0.63
35 B1 B36 -1 1 2.83 1.03 0.99
36 B1 B37 -1 1 2.79 0.37 0.67
37 B1 B38 -1 1 2.79 0.58 0.86
38 B1 B39 -1 1 3.06 0.70 0.81
39 B1 B40 -1 1 3.10 0.85 1.03
40 B1 B41 -1 1 3.30 0.67 0.77
41 B1 B42 -1 1 3.15 0.89 1.05
42 B1 B43 -1 1 3.29 0.62 0.76
43 B1 B44 -1 1 3.59 0.44 0.52
44 B1 B45 -1 1 3.18 0.90 1.02
45 B1 B46 -1 1 3.18 0.90 1.02
46 B1 B47 -1 1 3.37 0.62 0.68
47 B1 B48 -1 1 3.45 0.71 0.56
48 B1 B49 -1 1 3.33 0.79 0.88
49 B1 B50 -1 1 3.33 0.79 0.88
50 B1 B51 -1 1 3.37 0.67 0.76
51 B1 B52 -1 1 3.61 0.41 0.48
52 B1 B53 -1 1 3.42 0.63 0.80
53 B1 B54 -1 1 3.15 1.09 1.27
54 B1 B55 -1 1 3.31 0.68 0.93
55 B1 B56 -1 1 3.45 0.50 0.71
56 B1 B57 -1 1 3.32 0.84 1.12
57 B1 B58 -1 1 3.57 0.49 0.70
58 B1 B59 -1 1 3.52 0.70 0.80
59 B1 B60 -1 1 3.50 0.66 0.91
60 B1 B61 -1 1 3.65 0.49 0.70
61 B1 B62 -1 1 3.78 0.64 0.68
62 B1 B63 -1 1 4.15 0.66 0.74
63 B1 B64 -1 1 4.31 0.43 0.48
64 B1 B65 -1 1 4.70 0.09 0.15
MD 0.65 0.77
MAD 0.65 0.78
RMSD 0.69 0.82