Density functional: M06L
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | 1 | 2 | -1 | 1 | 37.40 | -1.26 | -1.23 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | -2.19 | -2.14 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | -2.15 | -2.10 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | -2.72 | -2.67 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -12.59 | -12.49 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -8.41 | -8.27 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -16.16 | -15.96 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -11.03 | -10.84 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -8.25 | -7.95 |
| MD | -7.20 | -7.07 | |||||
| MAD | 7.20 | 7.07 | |||||
| RMSD | 8.81 | 8.68 | |||||