Density functional: PKZB
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | 1a | 1b | -1 | 1 | 4.30 | -1.51 | 1.80 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 0.38 | 4.13 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.27 | -0.03 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | -1.38 | 0.95 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 1.51 | 4.10 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -1.77 | -1.41 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -1.35 | -0.96 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -0.17 | 0.11 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -1.20 | -1.28 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -1.17 | -1.51 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | -0.10 | -0.31 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.38 | 0.28 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.11 | -0.23 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 2.77 | 1.81 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -0.32 | -1.30 |
| MD | -0.35 | 0.41 | |||||
| MAD | 1.03 | 1.35 | |||||
| RMSD | 1.26 | 1.83 | |||||