Density functional: BPBE
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 | 1 | 1a | 1b | -1 | 1 | 1 | 1.43 | -1.95 | -0.58 | 0.29 |
2 | 2 | 2a | 2b | -1 | 1 | 1 | 8.02 | 2.35 | 3.82 | 6.39 |
3 | 3 | 3a | 3b | -1 | 1 | 1 | 0.64 | -1.64 | -0.17 | 0.71 |
4 | 4 | 4a | 4b | -1 | 1 | 1 | 4.26 | -0.49 | 1.33 | 3.31 |
5 | 5 | 5a | 5b | -1 | 1 | 1 | 2.86 | -4.33 | 0.05 | 1.69 |
6 | 6 | 6a | 6b | -1 | 1 | 1 | 1.32 | -2.20 | -0.52 | 0.11 |
7 | 7 | 7a | 7b | -1 | 1 | 1 | 4.29 | -1.05 | 0.61 | 2.46 |
8 | 8 | 8a | 8b | -1 | 1 | 1 | 2.63 | -2.40 | -0.78 | 0.63 |
9 | 9 | 9a | 9b | -1 | 1 | 1 | 4.91 | -2.02 | 0.82 | 2.82 |
10 | 10 | 10a | 10b | -1 | 1 | 1 | 2.21 | -2.32 | -0.78 | 0.42 |
11 | 11 | 11a | 11b | -1 | 1 | 1 | 1.40 | -1.96 | -0.58 | 0.55 |
12 | 12 | 12a | 12b | -1 | 1 | 1 | 2.62 | -1.88 | -0.31 | 1.31 |
13 | 13 | 13a | 13b | -1 | 1 | 1 | 3.98 | -2.01 | -0.25 | -0.63 |
14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.10 | -1.57 | -0.26 | 1.43 |
15 | 15 | 15a | 15b | -1 | 1 | 1 | 4.34 | -2.07 | -0.37 | -0.77 |
16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.78 | -1.90 | -0.42 | -0.23 |
17 | 17 | 17a | 17b | -1 | 1 | 1 | 7.10 | -1.66 | 0.25 | 0.87 |
18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.35 | -1.81 | -0.51 | -0.09 |
19 | 19 | 19a | 19b | -1 | 1 | 1 | 5.95 | -1.24 | 0.64 | 1.27 |
20 | 20 | 20a | 20b | -1 | 1 | 1 | 8.18 | -2.47 | -0.53 | 0.14 |
21 | 21 | 21a | 21b | -1 | 1 | 1 | 4.92 | -2.04 | -0.28 | 0.10 |
22 | 22 | 22a | 22b | -1 | 1 | 1 | 8.03 | -2.78 | 0.12 | 0.53 |
23 | 23 | 23a | 23b | -1 | 1 | 1 | 10.97 | -3.22 | 0.61 | 1.20 |
MD | -1.86 | 0.08 | 1.07 | |||||||
MAD | 2.06 | 0.63 | 1.21 | |||||||
RMSD | 2.19 | 0.97 | 1.85 |