Density functional: B1LYP
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 | -1.96 | 0.00 | -0.08 |
| 2 | AM3 | AD3 | 2 | -1 | 1.99 | -2.94 | 0.11 | -0.02 |
| 3 | AM4 | AD4 | 2 | -1 | 2.89 | -4.33 | 0.08 | -0.03 |
| 4 | AM5 | AD5 | 2 | -1 | 3.78 | -5.61 | 0.21 | -0.01 |
| 5 | AM6 | AD6 | 2 | -1 | 4.60 | -6.94 | 0.28 | 0.10 |
| 6 | AM7 | AD7 | 2 | -1 | 5.55 | -8.52 | 0.37 | -0.11 |
| MD | -5.05 | 0.17 | -0.03 | |||||
| MAD | 5.05 | 0.17 | 0.06 | |||||
| RMSD | 5.53 | 0.22 | 0.07 | |||||