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

BUT14DIOL results

Density functional: XLYP

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 0.09 -0.17 -0.10
2 B1 B3 -1 1 0.30 0.97 0.48 0.66
3 B1 B4 -1 1 1.31 0.71 0.08 0.30
4 B1 B5 -1 1 1.44 1.09 0.46 0.61
5 B1 B6 -1 1 1.72 1.08 0.29 0.43
6 B1 B7 -1 1 2.07 0.34 -0.20 0.17
7 B1 B8 -1 1 1.77 -0.22 0.70 0.79
8 B1 B9 -1 1 2.25 -0.51 0.08 0.27
9 B1 B10 -1 1 2.03 -0.37 0.38 0.52
10 B1 B11 -1 1 2.10 0.68 0.70 0.73
11 B1 B12 -1 1 2.00 0.83 1.05 1.02
12 B1 B13 -1 1 2.15 -0.33 0.37 0.53
13 B1 B14 -1 1 2.22 -0.48 0.08 0.27
14 B1 B15 -1 1 2.42 0.49 0.36 0.45
15 B1 B16 -1 1 2.23 -0.55 0.40 0.54
16 B1 B17 -1 1 2.25 -0.29 0.34 0.52
17 B1 B18 -1 1 2.58 -0.72 0.07 0.26
18 B1 B19 -1 1 2.59 -0.47 -0.01 0.22
19 B1 B20 -1 1 2.63 -0.45 -0.07 0.18
20 B1 B21 -1 1 2.48 -0.53 0.27 0.46
21 B1 B22 -1 1 2.74 -0.74 0.04 0.23
22 B1 B23 -1 1 2.55 -0.59 0.36 0.50
23 B1 B24 -1 1 2.53 -0.34 0.60 0.69
24 B1 B25 -1 1 2.72 -0.96 0.02 0.22
25 B1 B26 -1 1 2.69 -0.65 0.02 0.25
26 B1 B27 -1 1 2.49 -0.73 0.53 0.67
27 B1 B28 -1 1 2.72 -0.35 0.30 0.45
28 B1 B29 -1 1 2.83 -0.45 -0.10 0.15
29 B1 B30 -1 1 2.85 -0.48 -0.01 0.21
30 B1 B31 -1 1 2.85 -0.48 -0.01 0.21
31 B1 B32 -1 1 2.52 -0.51 0.59 0.70
32 B1 B33 -1 1 2.63 -0.84 0.28 0.45
33 B1 B34 -1 1 3.10 0.37 0.11 0.32
34 B1 B35 -1 1 2.72 -0.67 -0.00 0.22
35 B1 B36 -1 1 2.83 0.55 0.43 0.56
36 B1 B37 -1 1 2.79 -0.98 -0.00 0.20
37 B1 B38 -1 1 2.79 -0.67 0.27 0.42
38 B1 B39 -1 1 3.06 -0.21 0.12 0.23
39 B1 B40 -1 1 3.10 -0.24 0.40 0.50
40 B1 B41 -1 1 3.30 -0.27 0.11 0.28
41 B1 B42 -1 1 3.15 -0.04 0.53 0.58
42 B1 B43 -1 1 3.29 -0.41 0.09 0.23
43 B1 B44 -1 1 3.59 -0.52 -0.20 0.01
44 B1 B45 -1 1 3.18 0.00 0.39 0.47
45 B1 B46 -1 1 3.18 0.00 0.39 0.47
46 B1 B47 -1 1 3.37 -0.16 -0.01 0.16
47 B1 B48 -1 1 3.45 0.40 -0.08 0.20
48 B1 B49 -1 1 3.33 -0.01 0.27 0.39
49 B1 B50 -1 1 3.33 -0.01 0.27 0.39
50 B1 B51 -1 1 3.37 -0.20 0.09 0.20
51 B1 B52 -1 1 3.61 -0.49 -0.22 -0.02
52 B1 B53 -1 1 3.42 -0.46 0.13 0.26
53 B1 B54 -1 1 3.15 0.12 0.72 0.72
54 B1 B55 -1 1 3.31 -0.50 0.26 0.35
55 B1 B56 -1 1 3.45 -0.63 -0.01 0.12
56 B1 B57 -1 1 3.32 -0.41 0.50 0.56
57 B1 B58 -1 1 3.57 -0.65 -0.02 0.11
58 B1 B59 -1 1 3.52 -0.13 0.27 0.37
59 B1 B60 -1 1 3.50 -0.52 0.24 0.34
60 B1 B61 -1 1 3.65 -0.66 -0.02 0.12
61 B1 B62 -1 1 3.78 -0.16 -0.06 0.15
62 B1 B63 -1 1 4.15 -0.21 0.09 0.32
63 B1 B64 -1 1 4.31 -0.39 -0.23 0.04
64 B1 B65 -1 1 4.70 -0.67 -0.47 -0.33
MD -0.23 0.20 0.35
MAD 0.47 0.26 0.37
RMSD 0.54 0.34 0.42