Density functional: PWPB95
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 | -0.73 | 0.02 | -0.13 |
| 2 | AM3 | AD3 | 2 | -1 | 1.99 | -1.12 | 0.05 | -0.15 |
| 3 | AM4 | AD4 | 2 | -1 | 2.89 | -1.47 | 0.25 | -0.01 |
| 4 | AM5 | AD5 | 2 | -1 | 3.78 | -2.09 | 0.20 | -0.16 |
| 5 | AM6 | AD6 | 2 | -1 | 4.60 | -2.16 | 0.70 | 0.27 |
| 6 | AM7 | AD7 | 2 | -1 | 5.55 | -2.58 | 0.94 | 0.33 |
| MD | -1.69 | 0.36 | 0.03 | |||||
| MAD | 1.69 | 0.36 | 0.18 | |||||
| RMSD | 1.81 | 0.50 | 0.20 | |||||