Density functional: PBE1KCIS
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 | -1.08 | 0.28 | 0.22 |
| 2 | AM3 | AD3 | 2 | -1 | 1.99 | -1.83 | 0.19 | 0.21 |
| 3 | AM4 | AD4 | 2 | -1 | 2.89 | -2.75 | 0.16 | 0.25 |
| 4 | AM5 | AD5 | 2 | -1 | 3.78 | -3.69 | 0.13 | 0.23 |
| 5 | AM6 | AD6 | 2 | -1 | 4.60 | -4.64 | 0.09 | 0.30 |
| 6 | AM7 | AD7 | 2 | -1 | 5.55 | -5.79 | 0.06 | 0.11 |
| MD | -3.30 | 0.15 | 0.22 | |||||
| MAD | 3.30 | 0.15 | 0.22 | |||||
| RMSD | 3.67 | 0.17 | 0.23 | |||||