Density functional: rPW86PBE
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 | -1.36 | 0.23 | 0.08 |
| 2 | AM3 | AD3 | 2 | -1 | 1.99 | -2.04 | 0.42 | 0.21 |
| 3 | AM4 | AD4 | 2 | -1 | 2.89 | -2.98 | 0.64 | 0.34 |
| 4 | AM5 | AD5 | 2 | -1 | 3.78 | -3.91 | 0.81 | 0.43 |
| 5 | AM6 | AD6 | 2 | -1 | 4.60 | -4.82 | 1.06 | 0.62 |
| 6 | AM7 | AD7 | 2 | -1 | 5.55 | -6.08 | 0.91 | 0.40 |
| MD | -3.53 | 0.68 | 0.35 | |||||
| MAD | 3.53 | 0.68 | 0.35 | |||||
| RMSD | 3.88 | 0.73 | 0.39 | |||||