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

BUT14DIOL results

Density functional: τHCTHhyb

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 -0.02 -0.16 -0.12
2 B1 B3 -1 1 0.30 0.81 0.47 0.66
3 B1 B4 -1 1 1.31 0.62 0.20 0.43
4 B1 B5 -1 1 1.44 0.76 0.37 0.56
5 B1 B6 -1 1 1.72 0.58 0.13 0.29
6 B1 B7 -1 1 2.07 0.28 -0.02 0.23
7 B1 B8 -1 1 1.77 0.11 0.64 0.71
8 B1 B9 -1 1 2.25 -0.25 0.11 0.23
9 B1 B10 -1 1 2.03 -0.06 0.38 0.48
10 B1 B11 -1 1 2.10 0.65 0.65 0.69
11 B1 B12 -1 1 2.00 0.85 0.96 0.96
12 B1 B13 -1 1 2.15 -0.08 0.33 0.45
13 B1 B14 -1 1 2.22 -0.21 0.12 0.26
14 B1 B15 -1 1 2.42 0.46 0.37 0.46
15 B1 B16 -1 1 2.23 -0.24 0.35 0.43
16 B1 B17 -1 1 2.25 -0.03 0.35 0.47
17 B1 B18 -1 1 2.58 -0.43 0.07 0.18
18 B1 B19 -1 1 2.59 -0.23 0.07 0.22
19 B1 B20 -1 1 2.63 -0.20 0.05 0.21
20 B1 B21 -1 1 2.48 -0.26 0.25 0.36
21 B1 B22 -1 1 2.74 -0.45 0.05 0.16
22 B1 B23 -1 1 2.55 -0.27 0.33 0.40
23 B1 B24 -1 1 2.53 0.04 0.59 0.65
24 B1 B25 -1 1 2.72 -0.60 0.05 0.14
25 B1 B26 -1 1 2.69 -0.39 0.05 0.18
26 B1 B27 -1 1 2.49 -0.34 0.46 0.51
27 B1 B28 -1 1 2.72 -0.10 0.30 0.41
28 B1 B29 -1 1 2.83 -0.22 0.02 0.18
29 B1 B30 -1 1 2.85 -0.23 0.06 0.21
30 B1 B31 -1 1 2.85 -0.23 0.06 0.21
31 B1 B32 -1 1 2.52 -0.16 0.51 0.57
32 B1 B33 -1 1 2.63 -0.47 0.25 0.32
33 B1 B34 -1 1 3.10 0.35 0.19 0.34
34 B1 B35 -1 1 2.72 -0.40 0.05 0.17
35 B1 B36 -1 1 2.83 0.50 0.42 0.52
36 B1 B37 -1 1 2.79 -0.61 0.04 0.13
37 B1 B38 -1 1 2.79 -0.34 0.24 0.32
38 B1 B39 -1 1 3.06 -0.05 0.16 0.22
39 B1 B40 -1 1 3.10 0.15 0.51 0.56
40 B1 B41 -1 1 3.30 0.03 0.25 0.33
41 B1 B42 -1 1 3.15 0.35 0.65 0.68
42 B1 B43 -1 1 3.29 -0.02 0.27 0.33
43 B1 B44 -1 1 3.59 -0.22 -0.03 0.08
44 B1 B45 -1 1 3.18 0.13 0.38 0.42
45 B1 B46 -1 1 3.18 0.13 0.38 0.42
46 B1 B47 -1 1 3.37 -0.08 0.05 0.14
47 B1 B48 -1 1 3.45 0.27 -0.00 0.18
48 B1 B49 -1 1 3.33 0.06 0.25 0.31
49 B1 B50 -1 1 3.33 0.06 0.25 0.31
50 B1 B51 -1 1 3.37 -0.06 0.15 0.20
51 B1 B52 -1 1 3.61 -0.19 -0.02 0.08
52 B1 B53 -1 1 3.42 -0.05 0.28 0.35
53 B1 B54 -1 1 3.15 0.28 0.64 0.63
54 B1 B55 -1 1 3.31 -0.24 0.27 0.28
55 B1 B56 -1 1 3.45 -0.38 0.06 0.09
56 B1 B57 -1 1 3.32 -0.11 0.47 0.46
57 B1 B58 -1 1 3.57 -0.40 0.05 0.08
58 B1 B59 -1 1 3.52 0.20 0.42 0.48
59 B1 B60 -1 1 3.50 -0.25 0.25 0.27
60 B1 B61 -1 1 3.65 -0.40 0.04 0.08
61 B1 B62 -1 1 3.78 -0.07 0.02 0.13
62 B1 B63 -1 1 4.15 0.04 0.21 0.36
63 B1 B64 -1 1 4.31 -0.13 -0.02 0.14
64 B1 B65 -1 1 4.70 -0.35 -0.22 -0.15
MD -0.03 0.24 0.33
MAD 0.27 0.25 0.34
RMSD 0.34 0.32 0.39