Density functional: BPBE
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 | -3.10 | -0.08 | -0.52 |
| 2 | AM3 | AD3 | 2 | -1 | 1.99 | -4.37 | 0.08 | -0.39 |
| 3 | AM4 | AD4 | 2 | -1 | 2.89 | -6.19 | 0.34 | -0.33 |
| 4 | AM5 | AD5 | 2 | -1 | 3.78 | -7.92 | 0.60 | -0.30 |
| 5 | AM6 | AD6 | 2 | -1 | 4.60 | -9.65 | 0.92 | -0.09 |
| 6 | AM7 | AD7 | 2 | -1 | 5.55 | -11.56 | 1.11 | -0.17 |
| MD | -7.13 | 0.49 | -0.30 | |||||
| MAD | 7.13 | 0.52 | 0.30 | |||||
| RMSD | 7.71 | 0.65 | 0.33 | |||||