back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to BUT14DIOL main page   back to O3LYP main page

BUT14DIOL results

Density functional: O3LYP

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 -0.15 -0.11
2 B1 B3 -1 1 0.30 0.90 0.53 0.74
3 B1 B4 -1 1 1.31 0.76 0.30 0.56
4 B1 B5 -1 1 1.44 0.86 0.44 0.65
5 B1 B6 -1 1 1.72 0.72 0.23 0.42
6 B1 B7 -1 1 2.07 0.29 -0.02 0.24
7 B1 B8 -1 1 1.77 -0.02 0.59 0.68
8 B1 B9 -1 1 2.25 -0.32 0.10 0.24
9 B1 B10 -1 1 2.03 -0.17 0.35 0.46
10 B1 B11 -1 1 2.10 0.76 0.76 0.82
11 B1 B12 -1 1 2.00 0.95 1.06 1.09
12 B1 B13 -1 1 2.15 -0.17 0.31 0.44
13 B1 B14 -1 1 2.22 -0.29 0.11 0.25
14 B1 B15 -1 1 2.42 0.60 0.52 0.61
15 B1 B16 -1 1 2.23 -0.36 0.34 0.41
16 B1 B17 -1 1 2.25 -0.11 0.33 0.47
17 B1 B18 -1 1 2.58 -0.53 0.08 0.18
18 B1 B19 -1 1 2.59 -0.29 0.06 0.23
19 B1 B20 -1 1 2.63 -0.26 0.04 0.21
20 B1 B21 -1 1 2.48 -0.38 0.23 0.33
21 B1 B22 -1 1 2.74 -0.56 0.04 0.14
22 B1 B23 -1 1 2.55 -0.40 0.31 0.38
23 B1 B24 -1 1 2.53 -0.11 0.52 0.60
24 B1 B25 -1 1 2.72 -0.70 0.08 0.15
25 B1 B26 -1 1 2.69 -0.46 0.08 0.20
26 B1 B27 -1 1 2.49 -0.50 0.43 0.46
27 B1 B28 -1 1 2.72 -0.17 0.29 0.41
28 B1 B29 -1 1 2.83 -0.29 0.00 0.17
29 B1 B30 -1 1 2.85 -0.27 0.08 0.24
30 B1 B31 -1 1 2.85 -0.27 0.08 0.24
31 B1 B32 -1 1 2.52 -0.30 0.48 0.53
32 B1 B33 -1 1 2.63 -0.59 0.27 0.32
33 B1 B34 -1 1 3.10 0.47 0.31 0.46
34 B1 B35 -1 1 2.72 -0.50 0.04 0.16
35 B1 B36 -1 1 2.83 0.62 0.54 0.66
36 B1 B37 -1 1 2.79 -0.72 0.07 0.14
37 B1 B38 -1 1 2.79 -0.47 0.22 0.29
38 B1 B39 -1 1 3.06 0.00 0.27 0.32
39 B1 B40 -1 1 3.10 0.17 0.58 0.63
40 B1 B41 -1 1 3.30 0.09 0.36 0.43
41 B1 B42 -1 1 3.15 0.34 0.67 0.71
42 B1 B43 -1 1 3.29 0.01 0.35 0.42
43 B1 B44 -1 1 3.59 -0.12 0.11 0.21
44 B1 B45 -1 1 3.18 0.17 0.46 0.49
45 B1 B46 -1 1 3.18 0.17 0.46 0.49
46 B1 B47 -1 1 3.37 -0.02 0.14 0.23
47 B1 B48 -1 1 3.45 0.41 0.11 0.32
48 B1 B49 -1 1 3.33 0.11 0.34 0.40
49 B1 B50 -1 1 3.33 0.11 0.34 0.40
50 B1 B51 -1 1 3.37 -0.02 0.24 0.28
51 B1 B52 -1 1 3.61 -0.12 0.10 0.19
52 B1 B53 -1 1 3.42 -0.00 0.39 0.45
53 B1 B54 -1 1 3.15 0.31 0.73 0.72
54 B1 B55 -1 1 3.31 -0.27 0.34 0.33
55 B1 B56 -1 1 3.45 -0.38 0.15 0.16
56 B1 B57 -1 1 3.32 -0.16 0.52 0.49
57 B1 B58 -1 1 3.57 -0.39 0.15 0.16
58 B1 B59 -1 1 3.52 0.22 0.47 0.53
59 B1 B60 -1 1 3.50 -0.27 0.33 0.33
60 B1 B61 -1 1 3.65 -0.39 0.15 0.17
61 B1 B62 -1 1 3.78 0.03 0.15 0.26
62 B1 B63 -1 1 4.15 0.09 0.31 0.45
63 B1 B64 -1 1 4.31 -0.09 0.06 0.22
64 B1 B65 -1 1 4.70 -0.28 -0.10 -0.04
MD -0.04 0.29 0.38
MAD 0.33 0.29 0.38
RMSD 0.41 0.36 0.43