Density functional: DSD-PBEP86
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(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | AM2 | AD2 | 2 | -1 | 1.34 | -0.47 | 0.05 |
| 2 | AM3 | AD3 | 2 | -1 | 1.99 | -0.73 | 0.08 |
| 3 | AM4 | AD4 | 2 | -1 | 2.89 | -1.22 | -0.04 |
| 4 | AM5 | AD5 | 2 | -1 | 3.78 | -1.59 | -0.06 |
| 5 | AM6 | AD6 | 2 | -1 | 4.60 | -1.93 | -0.00 |
| 6 | AM7 | AD7 | 2 | -1 | 5.55 | -2.45 | -0.13 |
| MD | -1.40 | -0.02 | |||||
| MAD | 1.40 | 0.06 | |||||
| RMSD | 1.55 | 0.07 | |||||