Density functional: RPBE
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) | D3(BJ) | ||
|---|---|---|---|---|---|---|---|---|
| 1 | AM2 | AD2 | 2 | -1 | 1.34 | -1.88 | 0.41 | 0.28 |
| 2 | AM3 | AD3 | 2 | -1 | 1.99 | -3.01 | 0.51 | 0.29 |
| 3 | AM4 | AD4 | 2 | -1 | 2.89 | -4.53 | 0.57 | 0.28 |
| 4 | AM5 | AD5 | 2 | -1 | 3.78 | -6.03 | 0.65 | 0.26 |
| 5 | AM6 | AD6 | 2 | -1 | 4.60 | -7.57 | 0.76 | 0.28 |
| 6 | AM7 | AD7 | 2 | -1 | 5.55 | -9.51 | 0.70 | 0.05 |
| MD | -5.42 | 0.60 | 0.24 | |||||
| MAD | 5.42 | 0.60 | 0.24 | |||||
| RMSD | 6.02 | 0.61 | 0.26 | |||||