Density functional: MN15L
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 | AM2 | AD2 | 2 | -1 | 1.34 | 1.23 | 1.24 |
| 2 | AM3 | AD3 | 2 | -1 | 1.99 | 1.81 | 1.81 |
| 3 | AM4 | AD4 | 2 | -1 | 2.89 | 3.34 | 3.34 |
| 4 | AM5 | AD5 | 2 | -1 | 3.78 | 4.45 | 4.45 |
| 5 | AM6 | AD6 | 2 | -1 | 4.60 | 5.83 | 5.83 |
| 6 | AM7 | AD7 | 2 | -1 | 5.55 | 6.61 | 6.62 |
| MD | 3.88 | 3.88 | |||||
| MAD | 3.88 | 3.88 | |||||
| RMSD | 4.35 | 4.35 | |||||