back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to BUT14DIOL main page   back to B3P86 main page

BUT14DIOL results

Density functional: B3P86

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 B1 B2 -1 1 0.15 -0.01 -0.19 -0.12
2 B1 B3 -1 1 0.30 0.66 0.40 0.55
3 B1 B4 -1 1 1.31 0.57 0.23 0.41
4 B1 B5 -1 1 1.44 0.60 0.35 0.46
5 B1 B6 -1 1 1.72 0.50 0.14 0.26
6 B1 B7 -1 1 2.07 0.19 -0.07 0.14
7 B1 B8 -1 1 1.77 0.06 0.67 0.68
8 B1 B9 -1 1 2.25 -0.21 0.18 0.28
9 B1 B10 -1 1 2.03 -0.07 0.43 0.48
10 B1 B11 -1 1 2.10 0.61 0.60 0.70
11 B1 B12 -1 1 2.00 0.78 0.88 0.93
12 B1 B13 -1 1 2.15 -0.06 0.42 0.47
13 B1 B14 -1 1 2.22 -0.18 0.20 0.28
14 B1 B15 -1 1 2.42 0.50 0.39 0.54
15 B1 B16 -1 1 2.23 -0.22 0.45 0.45
16 B1 B17 -1 1 2.25 -0.03 0.43 0.49
17 B1 B18 -1 1 2.58 -0.37 0.20 0.24
18 B1 B19 -1 1 2.59 -0.18 0.17 0.27
19 B1 B20 -1 1 2.63 -0.16 0.15 0.25
20 B1 B21 -1 1 2.48 -0.25 0.35 0.36
21 B1 B22 -1 1 2.74 -0.40 0.17 0.21
22 B1 B23 -1 1 2.55 -0.26 0.42 0.42
23 B1 B24 -1 1 2.53 -0.00 0.62 0.62
24 B1 B25 -1 1 2.72 -0.48 0.26 0.26
25 B1 B26 -1 1 2.69 -0.32 0.20 0.25
26 B1 B27 -1 1 2.49 -0.32 0.58 0.52
27 B1 B28 -1 1 2.72 -0.07 0.40 0.44
28 B1 B29 -1 1 2.83 -0.17 0.13 0.22
29 B1 B30 -1 1 2.85 -0.17 0.17 0.27
30 B1 B31 -1 1 2.85 -0.17 0.17 0.27
31 B1 B32 -1 1 2.52 -0.18 0.59 0.55
32 B1 B33 -1 1 2.63 -0.39 0.44 0.40
33 B1 B34 -1 1 3.10 0.39 0.23 0.39
34 B1 B35 -1 1 2.72 -0.35 0.17 0.22
35 B1 B36 -1 1 2.83 0.51 0.43 0.55
36 B1 B37 -1 1 2.79 -0.49 0.25 0.24
37 B1 B38 -1 1 2.79 -0.32 0.33 0.34
38 B1 B39 -1 1 3.06 0.01 0.24 0.29
39 B1 B40 -1 1 3.10 0.14 0.53 0.55
40 B1 B41 -1 1 3.30 0.06 0.28 0.36
41 B1 B42 -1 1 3.15 0.29 0.61 0.61
42 B1 B43 -1 1 3.29 0.02 0.34 0.38
43 B1 B44 -1 1 3.59 -0.11 0.07 0.17
44 B1 B45 -1 1 3.18 0.15 0.42 0.45
45 B1 B46 -1 1 3.18 0.15 0.42 0.45
46 B1 B47 -1 1 3.37 -0.01 0.14 0.20
47 B1 B48 -1 1 3.45 0.32 0.05 0.23
48 B1 B49 -1 1 3.33 0.08 0.31 0.34
49 B1 B50 -1 1 3.33 0.08 0.31 0.34
50 B1 B51 -1 1 3.37 0.01 0.24 0.28
51 B1 B52 -1 1 3.61 -0.09 0.07 0.17
52 B1 B53 -1 1 3.42 0.01 0.37 0.40
53 B1 B54 -1 1 3.15 0.27 0.67 0.64
54 B1 B55 -1 1 3.31 -0.20 0.37 0.32
55 B1 B56 -1 1 3.45 -0.29 0.21 0.18
56 B1 B57 -1 1 3.32 -0.13 0.52 0.44
57 B1 B58 -1 1 3.57 -0.30 0.20 0.17
58 B1 B59 -1 1 3.52 0.20 0.44 0.48
59 B1 B60 -1 1 3.50 -0.22 0.35 0.30
60 B1 B61 -1 1 3.65 -0.32 0.17 0.16
61 B1 B62 -1 1 3.78 0.01 0.12 0.20
62 B1 B63 -1 1 4.15 0.06 0.30 0.36
63 B1 B64 -1 1 4.31 -0.07 0.10 0.19
64 B1 B65 -1 1 4.70 -0.25 -0.11 -0.06
MD -0.01 0.31 0.36
MAD 0.24 0.32 0.36
RMSD 0.30 0.36 0.40