Density functional: X3LYP
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 | -1.52 | 0.44 | 0.11 |
| 2 | AM3 | AD3 | 2 | -1 | 1.99 | -2.36 | 0.55 | 0.18 |
| 3 | AM4 | AD4 | 2 | -1 | 2.89 | -3.55 | 0.72 | 0.20 |
| 4 | AM5 | AD5 | 2 | -1 | 3.78 | -4.65 | 0.94 | 0.23 |
| 5 | AM6 | AD6 | 2 | -1 | 4.60 | -5.79 | 1.14 | 0.34 |
| 6 | AM7 | AD7 | 2 | -1 | 5.55 | -7.19 | 1.13 | 0.12 |
| MD | -4.18 | 0.82 | 0.20 | |||||
| MAD | 4.18 | 0.82 | 0.20 | |||||
| RMSD | 4.61 | 0.87 | 0.21 | |||||