Density functional: ωB97X-D3
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. | D3(0) | ||
---|---|---|---|---|---|---|
1 | 1a | 1b | -1 | 1 | 4.30 | -0.32 |
2 | 2a | 2b | -1 | 1 | 6.56 | 0.24 |
3 | 3a | 3b | -1 | 1 | -5.44 | -1.90 |
4 | 3a | 3c | -1 | 1 | 5.25 | -0.30 |
5 | 3a | 3d | -1 | 1 | 13.03 | 0.90 |
6 | 4a | 4b | -1 | 1 | 0.93 | -1.18 |
7 | 5a | 5b | -1 | 1 | 0.74 | -1.38 |
8 | 5a | 5c | -1 | 1 | 1.45 | -0.76 |
9 | 6a | 6b | -1 | 1 | -0.17 | -1.04 |
10 | 6a | 6c | -1 | 1 | -0.87 | -0.90 |
11 | 6a | 6d | -1 | 1 | 2.85 | 0.25 |
i12 | 7a | 7b | -1 | 1 | 2.15 | 0.37 |
13 | 8a | 8b | -1 | 1 | 0.55 | -0.11 |
14 | 9a | 9b | -1 | 1 | 0.95 | 1.28 |
15 | 10a | 10b | -1 | 1 | -0.45 | -0.14 |
MD | -0.33 | |||||
MAD | 0.74 | |||||
RMSD | 0.91 |