Density functional: MPW1KCIS
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 | 3.05 | 1.53 | 2.84 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 3.52 | 3.13 | 4.07 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.22 | -1.50 | -1.05 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 3.51 | 2.15 | 3.32 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 0.06 | -0.22 | 0.16 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -1.53 | -1.95 | -1.54 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -1.54 | -2.00 | -1.64 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | -0.38 | -1.21 | -0.59 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -0.66 | -1.25 | -0.78 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -0.74 | -1.39 | -0.97 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | -0.11 | -0.15 | -0.22 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.47 | 0.45 | 0.35 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.03 | -0.11 | -0.07 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 0.80 | 0.93 | 0.95 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -1.84 | -2.12 | -1.70 |
| MD | 0.22 | -0.25 | 0.21 | |||||
| MAD | 1.30 | 1.34 | 1.35 | |||||
| RMSD | 1.74 | 1.58 | 1.78 | |||||