Density functional: ωB97X-V
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. | ωB97X-V | ||
|---|---|---|---|---|---|---|
| 1 | 1 | 2 | -1 | 1 | 37.40 | 4.68 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 7.16 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 7.41 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 9.85 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | 16.66 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | 17.04 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | 21.90 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | 19.68 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | 19.26 |
| MD | 13.74 | |||||
| MAD | 13.74 | |||||
| RMSD | 15.02 | |||||