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 | 1 | 2 | -1 | 1 | 37.40 | 4.19 | 4.16 | 4.70 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 5.35 | 5.31 | 6.15 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 5.88 | 5.88 | 6.74 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 7.38 | 7.30 | 8.14 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | 5.52 | 5.15 | 6.22 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | 9.93 | 9.39 | 10.43 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | 8.17 | 7.46 | 8.51 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | 10.67 | 10.03 | 11.44 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | 13.83 | 12.71 | 14.02 |
| MD | 7.88 | 7.49 | 8.48 | |||||
| MAD | 7.88 | 7.49 | 8.48 | |||||
| RMSD | 8.41 | 7.93 | 8.94 | |||||