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

BUT14DIOL results

Density functional: HCTH

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 0.07 -0.19 -0.10
2 B1 B3 -1 1 0.30 1.11 0.54 0.75
3 B1 B4 -1 1 1.31 0.83 0.10 0.38
4 B1 B5 -1 1 1.44 1.38 0.71 0.64
5 B1 B6 -1 1 1.72 1.21 0.40 0.33
6 B1 B7 -1 1 2.07 0.27 -0.27 -0.02
7 B1 B8 -1 1 1.77 -1.07 -0.22 -0.07
8 B1 B9 -1 1 2.25 -1.48 -0.94 -0.66
9 B1 B10 -1 1 2.03 -1.28 -0.59 -0.38
10 B1 B11 -1 1 2.10 0.14 0.13 0.23
11 B1 B12 -1 1 2.00 0.36 0.54 0.56
12 B1 B13 -1 1 2.15 -1.24 -0.59 -0.38
13 B1 B14 -1 1 2.22 -1.43 -0.90 -0.64
14 B1 B15 -1 1 2.42 -0.15 -0.32 -0.12
15 B1 B16 -1 1 2.23 -1.58 -0.65 -0.52
16 B1 B17 -1 1 2.25 -1.19 -0.60 -0.40
17 B1 B18 -1 1 2.58 -1.83 -1.05 -0.85
18 B1 B19 -1 1 2.59 -1.44 -1.01 -0.74
19 B1 B20 -1 1 2.63 -1.37 -1.01 -0.76
20 B1 B21 -1 1 2.48 -1.61 -0.81 -0.66
21 B1 B22 -1 1 2.74 -1.88 -1.10 -0.90
22 B1 B23 -1 1 2.55 -1.66 -0.72 -0.59
23 B1 B24 -1 1 2.53 -1.19 -0.31 -0.17
24 B1 B25 -1 1 2.72 -2.19 -1.18 -1.02
25 B1 B26 -1 1 2.69 -1.77 -1.10 -0.89
26 B1 B27 -1 1 2.49 -1.85 -0.60 -0.50
27 B1 B28 -1 1 2.72 -1.29 -0.67 -0.50
28 B1 B29 -1 1 2.83 -1.40 -1.04 -0.83
29 B1 B30 -1 1 2.85 -1.44 -1.00 -0.72
30 B1 B31 -1 1 2.85 -1.44 -1.00 -0.72
31 B1 B32 -1 1 2.52 -1.53 -0.45 -0.34
32 B1 B33 -1 1 2.63 -2.02 -0.89 -0.76
33 B1 B34 -1 1 3.10 -0.35 -0.63 -0.32
34 B1 B35 -1 1 2.72 -1.80 -1.12 -0.94
35 B1 B36 -1 1 2.83 -0.07 -0.21 -0.03
36 B1 B37 -1 1 2.79 -2.19 -1.19 -1.03
37 B1 B38 -1 1 2.79 -1.75 -0.84 -0.65
38 B1 B39 -1 1 3.06 -1.10 -0.76 -0.58
39 B1 B40 -1 1 3.10 -0.85 -0.26 0.01
40 B1 B41 -1 1 3.30 -0.93 -0.59 -0.25
41 B1 B42 -1 1 3.15 -0.48 0.03 0.22
42 B1 B43 -1 1 3.29 -1.08 -0.61 -0.32
43 B1 B44 -1 1 3.59 -1.27 -0.99 -0.58
44 B1 B45 -1 1 3.18 -0.84 -0.46 -0.32
45 B1 B46 -1 1 3.18 -0.84 -0.46 -0.32
46 B1 B47 -1 1 3.37 -1.10 -0.91 -0.73
47 B1 B48 -1 1 3.45 -0.34 -0.81 -0.52
48 B1 B49 -1 1 3.33 -0.89 -0.59 -0.46
49 B1 B50 -1 1 3.33 -0.89 -0.59 -0.46
50 B1 B51 -1 1 3.37 -1.12 -0.80 -0.66
51 B1 B52 -1 1 3.61 -1.24 -0.99 -0.63
52 B1 B53 -1 1 3.42 -1.12 -0.57 -0.27
53 B1 B54 -1 1 3.15 -0.66 -0.07 -0.03
54 B1 B55 -1 1 3.31 -1.49 -0.69 -0.62
55 B1 B56 -1 1 3.45 -1.67 -0.99 -0.90
56 B1 B57 -1 1 3.32 -1.34 -0.40 -0.34
57 B1 B58 -1 1 3.57 -1.69 -1.00 -0.89
58 B1 B59 -1 1 3.52 -0.66 -0.30 -0.09
59 B1 B60 -1 1 3.50 -1.51 -0.71 -0.61
60 B1 B61 -1 1 3.65 -1.68 -1.00 -0.85
61 B1 B62 -1 1 3.78 -1.06 -0.93 -0.69
62 B1 B63 -1 1 4.15 -0.89 -0.61 -0.33
63 B1 B64 -1 1 4.31 -1.14 -0.98 -0.66
64 B1 B65 -1 1 4.70 -1.37 -1.17 -0.94
MD -1.02 -0.61 -0.42
MAD 1.19 0.69 0.52
RMSD 1.30 0.75 0.59