Density functional: PBE0
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 | -1.23 | 0.17 | 0.05 |
| 2 | AM3 | AD3 | 2 | -1 | 1.99 | -1.95 | 0.26 | 0.08 |
| 3 | AM4 | AD4 | 2 | -1 | 2.89 | -2.92 | 0.29 | 0.06 |
| 4 | AM5 | AD5 | 2 | -1 | 3.78 | -3.86 | 0.35 | 0.04 |
| 5 | AM6 | AD6 | 2 | -1 | 4.60 | -4.82 | 0.43 | 0.09 |
| 6 | AM7 | AD7 | 2 | -1 | 5.55 | -5.87 | 0.47 | -0.03 |
| MD | -3.44 | 0.33 | 0.05 | |||||
| MAD | 3.44 | 0.33 | 0.06 | |||||
| RMSD | 3.80 | 0.34 | 0.06 | |||||