Density functional: MPWB1K
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 | 3.45 | 3.45 | 3.67 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 5.10 | 5.09 | 5.44 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 5.87 | 5.88 | 6.25 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 7.70 | 7.69 | 8.02 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | 5.27 | 5.13 | 5.53 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | 9.30 | 9.11 | 9.44 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | 7.80 | 7.53 | 7.88 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | 9.75 | 9.52 | 10.00 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | 13.05 | 12.62 | 13.00 |
| MD | 7.48 | 7.34 | 7.69 | |||||
| MAD | 7.48 | 7.34 | 7.69 | |||||
| RMSD | 7.97 | 7.80 | 8.15 | |||||