Density functional: OPBE
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 | -0.04 | -0.39 | -0.40 |
2 | B1 | B3 | -1 | 1 | 0.30 | 1.18 | 0.33 | 0.67 |
3 | B1 | B4 | -1 | 1 | 1.31 | 0.71 | -0.38 | -0.05 |
4 | B1 | B5 | -1 | 1 | 1.44 | 1.11 | -0.26 | 0.05 |
5 | B1 | B6 | -1 | 1 | 1.72 | 0.85 | -0.68 | -0.53 |
6 | B1 | B7 | -1 | 1 | 2.07 | -0.07 | -1.05 | -0.58 |
7 | B1 | B8 | -1 | 1 | 1.77 | -1.52 | 0.24 | 0.51 |
8 | B1 | B9 | -1 | 1 | 2.25 | -2.22 | -0.90 | -0.69 |
9 | B1 | B10 | -1 | 1 | 2.03 | -1.86 | -0.34 | -0.09 |
10 | B1 | B11 | -1 | 1 | 2.10 | -0.14 | 0.11 | 0.21 |
11 | B1 | B12 | -1 | 1 | 2.00 | 0.24 | 0.76 | 0.88 |
12 | B1 | B13 | -1 | 1 | 2.15 | -1.88 | -0.44 | -0.18 |
13 | B1 | B14 | -1 | 1 | 2.22 | -2.19 | -0.93 | -0.70 |
14 | B1 | B15 | -1 | 1 | 2.42 | -0.55 | -0.50 | -0.41 |
15 | B1 | B16 | -1 | 1 | 2.23 | -2.32 | -0.49 | -0.27 |
16 | B1 | B17 | -1 | 1 | 2.25 | -1.76 | -0.50 | -0.23 |
17 | B1 | B18 | -1 | 1 | 2.58 | -2.71 | -1.08 | -0.90 |
18 | B1 | B19 | -1 | 1 | 2.59 | -2.16 | -1.11 | -0.86 |
19 | B1 | B20 | -1 | 1 | 2.63 | -2.06 | -1.23 | -0.97 |
20 | B1 | B21 | -1 | 1 | 2.48 | -2.33 | -0.78 | -0.55 |
21 | B1 | B22 | -1 | 1 | 2.74 | -2.76 | -1.13 | -0.95 |
22 | B1 | B23 | -1 | 1 | 2.55 | -2.40 | -0.54 | -0.33 |
23 | B1 | B24 | -1 | 1 | 2.53 | -1.73 | 0.06 | 0.32 |
24 | B1 | B25 | -1 | 1 | 2.72 | -3.21 | -1.25 | -1.09 |
25 | B1 | B26 | -1 | 1 | 2.69 | -2.56 | -1.18 | -0.97 |
26 | B1 | B27 | -1 | 1 | 2.49 | -2.70 | -0.33 | -0.12 |
27 | B1 | B28 | -1 | 1 | 2.72 | -1.89 | -0.61 | -0.37 |
28 | B1 | B29 | -1 | 1 | 2.83 | -2.13 | -1.37 | -1.13 |
29 | B1 | B30 | -1 | 1 | 2.85 | -2.16 | -1.10 | -0.86 |
30 | B1 | B31 | -1 | 1 | 2.85 | -2.16 | -1.10 | -0.86 |
31 | B1 | B32 | -1 | 1 | 2.52 | -2.19 | -0.10 | 0.13 |
32 | B1 | B33 | -1 | 1 | 2.63 | -2.94 | -0.78 | -0.58 |
33 | B1 | B34 | -1 | 1 | 3.10 | -0.83 | -0.97 | -0.79 |
34 | B1 | B35 | -1 | 1 | 2.72 | -2.61 | -1.25 | -1.05 |
35 | B1 | B36 | -1 | 1 | 2.83 | -0.40 | -0.42 | -0.24 |
36 | B1 | B37 | -1 | 1 | 2.79 | -3.23 | -1.28 | -1.11 |
37 | B1 | B38 | -1 | 1 | 2.79 | -2.56 | -0.70 | -0.49 |
38 | B1 | B39 | -1 | 1 | 3.06 | -1.72 | -0.90 | -0.79 |
39 | B1 | B40 | -1 | 1 | 3.10 | -1.05 | 0.28 | 0.56 |
40 | B1 | B41 | -1 | 1 | 3.30 | -1.28 | -0.30 | -0.05 |
41 | B1 | B42 | -1 | 1 | 3.15 | -0.60 | 0.49 | 0.79 |
42 | B1 | B43 | -1 | 1 | 3.29 | -1.39 | -0.30 | -0.03 |
43 | B1 | B44 | -1 | 1 | 3.59 | -1.74 | -0.84 | -0.59 |
44 | B1 | B45 | -1 | 1 | 3.18 | -1.38 | -0.48 | -0.37 |
45 | B1 | B46 | -1 | 1 | 3.18 | -1.38 | -0.48 | -0.37 |
46 | B1 | B47 | -1 | 1 | 3.37 | -1.74 | -1.27 | -1.12 |
47 | B1 | B48 | -1 | 1 | 3.45 | -0.85 | -1.45 | -1.23 |
48 | B1 | B49 | -1 | 1 | 3.33 | -1.45 | -0.81 | -0.65 |
49 | B1 | B50 | -1 | 1 | 3.33 | -1.45 | -0.81 | -0.65 |
50 | B1 | B51 | -1 | 1 | 3.37 | -1.77 | -1.02 | -0.93 |
51 | B1 | B52 | -1 | 1 | 3.61 | -1.71 | -0.93 | -0.70 |
52 | B1 | B53 | -1 | 1 | 3.42 | -1.43 | -0.18 | 0.09 |
53 | B1 | B54 | -1 | 1 | 3.15 | -1.04 | 0.14 | 0.27 |
54 | B1 | B55 | -1 | 1 | 3.31 | -2.21 | -0.71 | -0.59 |
55 | B1 | B56 | -1 | 1 | 3.45 | -2.49 | -1.21 | -1.11 |
56 | B1 | B57 | -1 | 1 | 3.32 | -1.98 | -0.24 | -0.09 |
57 | B1 | B58 | -1 | 1 | 3.57 | -2.51 | -1.19 | -1.08 |
58 | B1 | B59 | -1 | 1 | 3.52 | -0.94 | -0.12 | 0.17 |
59 | B1 | B60 | -1 | 1 | 3.50 | -2.23 | -0.71 | -0.57 |
60 | B1 | B61 | -1 | 1 | 3.65 | -2.51 | -1.16 | -1.04 |
61 | B1 | B62 | -1 | 1 | 3.78 | -1.70 | -1.25 | -1.09 |
62 | B1 | B63 | -1 | 1 | 4.15 | -1.38 | -0.70 | -0.39 |
63 | B1 | B64 | -1 | 1 | 4.31 | -1.73 | -1.23 | -0.95 |
64 | B1 | B65 | -1 | 1 | 4.70 | -1.85 | -1.29 | -1.23 |
MD | -1.59 | -0.66 | -0.46 | |||||
MAD | 1.72 | 0.74 | 0.60 | |||||
RMSD | 1.88 | 0.84 | 0.70 |