Density functional: XLYP
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 | -1.99 | 0.42 | 0.08 |
| 2 | AM3 | AD3 | 2 | -1 | 1.99 | -3.04 | 0.59 | 0.11 |
| 3 | AM4 | AD4 | 2 | -1 | 2.89 | -4.49 | 0.79 | 0.13 |
| 4 | AM5 | AD5 | 2 | -1 | 3.78 | -5.88 | 1.04 | 0.14 |
| 5 | AM6 | AD6 | 2 | -1 | 4.60 | -7.33 | 1.27 | 0.22 |
| 6 | AM7 | AD7 | 2 | -1 | 5.55 | -9.12 | 1.37 | -0.05 |
| MD | -5.31 | 0.91 | 0.10 | |||||
| MAD | 5.31 | 0.91 | 0.12 | |||||
| RMSD | 5.84 | 0.98 | 0.13 | |||||