Density functional: VV10
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. | VV10 | ||
|---|---|---|---|---|---|---|
| 1 | 1 | 2 | -1 | 1 | 37.40 | -1.57 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | -3.66 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | -3.32 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | -5.05 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -16.40 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -12.97 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -22.09 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -17.25 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -15.50 |
| MD | -10.87 | |||||
| MAD | 10.87 | |||||
| RMSD | 12.98 | |||||