Density functional: B2PLYP
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 | -1.10 | -0.07 | -0.13 |
| 2 | AM3 | AD3 | 2 | -1 | 1.99 | -1.63 | -0.02 | -0.11 |
| 3 | AM4 | AD4 | 2 | -1 | 2.89 | -2.49 | -0.17 | -0.25 |
| 4 | AM5 | AD5 | 2 | -1 | 3.78 | -3.22 | -0.14 | -0.29 |
| 5 | AM6 | AD6 | 2 | -1 | 4.60 | -3.94 | -0.12 | -0.27 |
| 6 | AM7 | AD7 | 2 | -1 | 5.55 | -4.85 | -0.13 | -0.47 |
| MD | -2.87 | -0.11 | -0.25 | |||||
| MAD | 2.87 | 0.11 | 0.25 | |||||
| RMSD | 3.15 | 0.12 | 0.28 | |||||