Density functional: PKZB
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 | -1.37 | 0.56 |
| 2 | AM3 | AD3 | 2 | -1 | 1.99 | -2.19 | 0.85 |
| 3 | AM4 | AD4 | 2 | -1 | 2.89 | -3.17 | 1.23 |
| 4 | AM5 | AD5 | 2 | -1 | 3.78 | -4.22 | 1.52 |
| 5 | AM6 | AD6 | 2 | -1 | 4.60 | -5.21 | 2.01 |
| 6 | AM7 | AD7 | 2 | -1 | 5.55 | -6.31 | 2.54 |
| MD | -3.74 | 1.45 | |||||
| MAD | 3.74 | 1.45 | |||||
| RMSD | 4.11 | 1.60 | |||||