Density functional: PW91P86
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | AM2 | AD2 | 2 | -1 | 1.34 | -0.28 | 0.40 |
| 2 | AM3 | AD3 | 2 | -1 | 1.99 | -0.68 | 0.36 |
| 3 | AM4 | AD4 | 2 | -1 | 2.89 | -1.21 | 0.31 |
| 4 | AM5 | AD5 | 2 | -1 | 3.78 | -1.74 | 0.27 |
| 5 | AM6 | AD6 | 2 | -1 | 4.60 | -2.28 | 0.23 |
| 6 | AM7 | AD7 | 2 | -1 | 5.55 | -3.13 | -0.00 |
| MD | -1.55 | 0.26 | |||||
| MAD | 1.55 | 0.26 | |||||
| RMSD | 1.83 | 0.29 | |||||