Density functional: B3PW91
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 | -2.48 | -0.03 | -0.35 |
| 2 | AM3 | AD3 | 2 | -1 | 1.99 | -3.56 | 0.13 | -0.26 |
| 3 | AM4 | AD4 | 2 | -1 | 2.89 | -5.12 | 0.30 | -0.26 |
| 4 | AM5 | AD5 | 2 | -1 | 3.78 | -6.58 | 0.48 | -0.26 |
| 5 | AM6 | AD6 | 2 | -1 | 4.60 | -8.03 | 0.75 | -0.10 |
| 6 | AM7 | AD7 | 2 | -1 | 5.55 | -9.67 | 0.83 | -0.22 |
| MD | -5.91 | 0.41 | -0.24 | |||||
| MAD | 5.91 | 0.42 | 0.24 | |||||
| RMSD | 6.41 | 0.51 | 0.25 | |||||