Density functional: B1P86
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 | 1a | 1b | -1 | 1 | 4.30 | 3.44 | 2.23 | 3.02 |
2 | 2a | 2b | -1 | 1 | 6.56 | 3.62 | 3.22 | 3.74 |
3 | 3a | 3b | -1 | 1 | -5.44 | -0.91 | -1.02 | -0.83 |
4 | 3a | 3c | -1 | 1 | 5.25 | 3.72 | 2.55 | 3.21 |
5 | 3a | 3d | -1 | 1 | 13.03 | 0.57 | 0.43 | 0.56 |
6 | 4a | 4b | -1 | 1 | 0.93 | -0.87 | -1.13 | -0.95 |
7 | 5a | 5b | -1 | 1 | 0.74 | -0.95 | -1.24 | -1.07 |
8 | 5a | 5c | -1 | 1 | 1.45 | 0.19 | -0.36 | -0.05 |
9 | 6a | 6b | -1 | 1 | -0.17 | -0.22 | -0.59 | -0.35 |
10 | 6a | 6c | -1 | 1 | -0.87 | -0.23 | -0.68 | -0.42 |
11 | 6a | 6d | -1 | 1 | 2.85 | 0.09 | 0.02 | 0.03 |
i12 | 7a | 7b | -1 | 1 | 2.15 | 0.45 | 0.40 | 0.39 |
13 | 8a | 8b | -1 | 1 | 0.55 | -0.07 | -0.17 | -0.13 |
14 | 9a | 9b | -1 | 1 | 0.95 | 0.30 | 0.40 | 0.34 |
15 | 10a | 10b | -1 | 1 | -0.45 | -1.65 | -1.83 | -1.70 |
MD | 0.50 | 0.15 | 0.39 | |||||
MAD | 1.15 | 1.08 | 1.12 | |||||
RMSD | 1.73 | 1.43 | 1.63 |