Density functional: ωB97X-D3
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. | D3(0) | ||
|---|---|---|---|---|---|---|
| 1 | 1 | 2 | -1 | 1 | 37.40 | 4.98 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 7.54 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 7.60 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 10.12 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | 15.57 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | 16.71 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | 20.82 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | 19.30 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | 19.45 |
| MD | 13.56 | |||||
| MAD | 13.56 | |||||
| RMSD | 14.71 | |||||