Density functional: PW1PW
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 | 3.27 | 2.46 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 3.61 | 3.42 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.08 | -1.23 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 3.63 | 2.89 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 0.43 | 0.27 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -0.99 | -1.20 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -1.08 | -1.31 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | 0.11 | -0.30 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -0.32 | -0.61 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -0.36 | -0.68 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | 0.08 | 0.06 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.52 | 0.51 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.06 | -0.11 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 0.34 | 0.42 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -1.72 | -1.85 |
| MD | 0.43 | 0.18 | |||||
| MAD | 1.17 | 1.15 | |||||
| RMSD | 1.71 | 1.54 | |||||