Density functional: MPWKCIS1K
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 | 2.52 | 1.33 | 2.20 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 2.14 | 1.85 | 2.44 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.65 | -1.87 | -1.54 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 2.72 | 1.63 | 2.37 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | -0.68 | -0.91 | -0.65 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -0.28 | -0.60 | -0.32 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -0.46 | -0.81 | -0.56 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | 0.72 | 0.09 | 0.52 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | 0.10 | -0.34 | -0.01 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | 0.15 | -0.34 | -0.03 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | 0.24 | 0.20 | 0.17 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.48 | 0.46 | 0.40 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.07 | -0.14 | -0.11 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 0.14 | 0.24 | 0.22 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -1.17 | -1.37 | -1.13 |
| MD | 0.33 | -0.04 | 0.27 | |||||
| MAD | 0.90 | 0.81 | 0.85 | |||||
| RMSD | 1.27 | 1.02 | 1.20 | |||||