Density functional: MN12SX
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 | -0.71 | -0.21 |
| 2 | AM3 | AD3 | 2 | -1 | 1.99 | -0.88 | -0.02 |
| 3 | AM4 | AD4 | 2 | -1 | 2.89 | -1.13 | 0.17 |
| 4 | AM5 | AD5 | 2 | -1 | 3.78 | -1.39 | 0.36 |
| 5 | AM6 | AD6 | 2 | -1 | 4.60 | -1.59 | 0.63 |
| 6 | AM7 | AD7 | 2 | -1 | 5.55 | -1.60 | 1.08 |
| MD | -1.22 | 0.34 | |||||
| MAD | 1.22 | 0.41 | |||||
| RMSD | 1.26 | 0.54 | |||||