Density functional: BHLYP
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 | 0.06 | -0.02 |
| 2 | AM3 | AD3 | 2 | -1 | 1.99 | -2.37 | 0.13 | -0.04 |
| 3 | AM4 | AD4 | 2 | -1 | 2.89 | -3.47 | 0.12 | -0.05 |
| 4 | AM5 | AD5 | 2 | -1 | 3.78 | -4.53 | 0.23 | -0.07 |
| 5 | AM6 | AD6 | 2 | -1 | 4.60 | -5.63 | 0.28 | -0.02 |
| 6 | AM7 | AD7 | 2 | -1 | 5.55 | -6.83 | 0.44 | -0.13 |
| MD | -4.06 | 0.21 | -0.05 | |||||
| MAD | 4.06 | 0.21 | 0.05 | |||||
| RMSD | 4.45 | 0.24 | 0.06 | |||||