Density functional: B2GPPLYP
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 | -0.82 | -0.11 | -0.17 |
| 2 | AM3 | AD3 | 2 | -1 | 1.99 | -1.21 | -0.12 | -0.20 |
| 3 | AM4 | AD4 | 2 | -1 | 2.89 | -1.92 | -0.33 | -0.42 |
| 4 | AM5 | AD5 | 2 | -1 | 3.78 | -2.48 | -0.36 | -0.51 |
| 5 | AM6 | AD6 | 2 | -1 | 4.60 | -3.02 | -0.39 | -0.55 |
| 6 | AM7 | AD7 | 2 | -1 | 5.55 | -3.73 | -0.48 | -0.78 |
| MD | -2.20 | -0.30 | -0.44 | |||||
| MAD | 2.20 | 0.30 | 0.44 | |||||
| RMSD | 2.42 | 0.33 | 0.49 | |||||