Density functional: B3P86
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 | -2.05 | -0.09 | -0.33 |
| 2 | AM3 | AD3 | 2 | -1 | 1.99 | -2.93 | 0.04 | -0.20 |
| 3 | AM4 | AD4 | 2 | -1 | 2.89 | -4.20 | 0.17 | -0.16 |
| 4 | AM5 | AD5 | 2 | -1 | 3.78 | -5.37 | 0.31 | -0.10 |
| 5 | AM6 | AD6 | 2 | -1 | 4.60 | -6.55 | 0.54 | 0.08 |
| 6 | AM7 | AD7 | 2 | -1 | 5.55 | -7.91 | 0.50 | -0.03 |
| MD | -4.83 | 0.24 | -0.12 | |||||
| MAD | 4.83 | 0.28 | 0.15 | |||||
| RMSD | 5.24 | 0.34 | 0.18 | |||||