Density functional: PW6B95
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 | -0.68 | 0.26 | 0.15 |
| 2 | AM3 | AD3 | 2 | -1 | 1.99 | -1.15 | 0.34 | 0.20 |
| 3 | AM4 | AD4 | 2 | -1 | 2.89 | -1.65 | 0.52 | 0.35 |
| 4 | AM5 | AD5 | 2 | -1 | 3.78 | -2.39 | 0.50 | 0.25 |
| 5 | AM6 | AD6 | 2 | -1 | 4.60 | -2.73 | 0.88 | 0.61 |
| 6 | AM7 | AD7 | 2 | -1 | 5.55 | -3.65 | 0.80 | 0.34 |
| MD | -2.04 | 0.55 | 0.32 | |||||
| MAD | 2.04 | 0.55 | 0.32 | |||||
| RMSD | 2.28 | 0.59 | 0.35 | |||||