back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to BUT14DIOL main page   back to mPW1PW91 main page

BUT14DIOL results

Density functional: mPW1PW91

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 -0.16 -0.13
2 B1 B3 -1 1 0.30 0.58 0.29 0.44
3 B1 B4 -1 1 1.31 0.49 0.13 0.30
4 B1 B5 -1 1 1.44 0.52 0.21 0.33
5 B1 B6 -1 1 1.72 0.41 0.03 0.11
6 B1 B7 -1 1 2.07 0.08 -0.16 0.01
7 B1 B8 -1 1 1.77 -0.19 0.40 0.50
8 B1 B9 -1 1 2.25 -0.46 -0.05 0.06
9 B1 B10 -1 1 2.03 -0.32 0.18 0.29
10 B1 B11 -1 1 2.10 0.39 0.40 0.47
11 B1 B12 -1 1 2.00 0.56 0.67 0.73
12 B1 B13 -1 1 2.15 -0.31 0.16 0.27
13 B1 B14 -1 1 2.22 -0.43 -0.03 0.08
14 B1 B15 -1 1 2.42 0.27 0.20 0.29
15 B1 B16 -1 1 2.23 -0.50 0.17 0.23
16 B1 B17 -1 1 2.25 -0.27 0.17 0.29
17 B1 B18 -1 1 2.58 -0.65 -0.05 0.01
18 B1 B19 -1 1 2.59 -0.42 -0.06 0.06
19 B1 B20 -1 1 2.63 -0.39 -0.08 0.05
20 B1 B21 -1 1 2.48 -0.53 0.07 0.13
21 B1 B22 -1 1 2.74 -0.69 -0.10 -0.03
22 B1 B23 -1 1 2.55 -0.54 0.14 0.20
23 B1 B24 -1 1 2.53 -0.25 0.34 0.44
24 B1 B25 -1 1 2.72 -0.77 -0.00 0.02
25 B1 B26 -1 1 2.69 -0.59 -0.07 0.01
26 B1 B27 -1 1 2.49 -0.63 0.27 0.29
27 B1 B28 -1 1 2.72 -0.31 0.14 0.24
28 B1 B29 -1 1 2.83 -0.40 -0.10 0.01
29 B1 B30 -1 1 2.85 -0.42 -0.07 0.06
30 B1 B31 -1 1 2.85 -0.42 -0.07 0.06
31 B1 B32 -1 1 2.52 -0.46 0.29 0.34
32 B1 B33 -1 1 2.63 -0.68 0.15 0.17
33 B1 B34 -1 1 3.10 0.16 0.02 0.16
34 B1 B35 -1 1 2.72 -0.62 -0.09 -0.02
35 B1 B36 -1 1 2.83 0.30 0.23 0.34
36 B1 B37 -1 1 2.79 -0.78 -0.02 0.01
37 B1 B38 -1 1 2.79 -0.61 0.06 0.12
38 B1 B39 -1 1 3.06 -0.25 0.02 0.05
39 B1 B40 -1 1 3.10 -0.07 0.32 0.40
40 B1 B41 -1 1 3.30 -0.14 0.11 0.20
41 B1 B42 -1 1 3.15 0.10 0.41 0.48
42 B1 B43 -1 1 3.29 -0.18 0.14 0.22
43 B1 B44 -1 1 3.59 -0.31 -0.10 0.00
44 B1 B45 -1 1 3.18 -0.11 0.19 0.21
45 B1 B46 -1 1 3.18 -0.11 0.19 0.21
46 B1 B47 -1 1 3.37 -0.26 -0.09 -0.04
47 B1 B48 -1 1 3.45 0.10 -0.15 0.00
48 B1 B49 -1 1 3.33 -0.16 0.07 0.11
49 B1 B50 -1 1 3.33 -0.16 0.07 0.11
50 B1 B51 -1 1 3.37 -0.25 0.01 0.04
51 B1 B52 -1 1 3.61 -0.29 -0.10 -0.00
52 B1 B53 -1 1 3.42 -0.19 0.17 0.25
53 B1 B54 -1 1 3.15 0.02 0.42 0.43
54 B1 B55 -1 1 3.31 -0.48 0.11 0.08
55 B1 B56 -1 1 3.45 -0.56 -0.04 -0.06
56 B1 B57 -1 1 3.32 -0.41 0.25 0.22
57 B1 B58 -1 1 3.57 -0.57 -0.05 -0.06
58 B1 B59 -1 1 3.52 0.01 0.25 0.33
59 B1 B60 -1 1 3.50 -0.49 0.09 0.07
60 B1 B61 -1 1 3.65 -0.59 -0.07 -0.07
61 B1 B62 -1 1 3.78 -0.24 -0.10 -0.03
62 B1 B63 -1 1 4.15 -0.16 0.08 0.17
63 B1 B64 -1 1 4.31 -0.29 -0.11 -0.01
64 B1 B65 -1 1 4.70 -0.41 -0.23 -0.20
MD -0.24 0.09 0.16
MAD 0.36 0.15 0.18
RMSD 0.42 0.19 0.24