Density functional: MN12L
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(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | AM2 | AD2 | 2 | -1 | 1.34 | -0.89 | -0.47 |
| 2 | AM3 | AD3 | 2 | -1 | 1.99 | -0.90 | -0.16 |
| 3 | AM4 | AD4 | 2 | -1 | 2.89 | -0.66 | 0.48 |
| 4 | AM5 | AD5 | 2 | -1 | 3.78 | -0.54 | 1.01 |
| 5 | AM6 | AD6 | 2 | -1 | 4.60 | -0.23 | 1.74 |
| 6 | AM7 | AD7 | 2 | -1 | 5.55 | 0.22 | 2.60 |
| MD | -0.50 | 0.87 | |||||
| MAD | 0.57 | 1.08 | |||||
| RMSD | 0.63 | 1.37 | |||||