Density functional: TPSS
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 | -1.78 | 0.21 | -0.08 |
| 2 | AM3 | AD3 | 2 | -1 | 1.99 | -2.71 | 0.27 | -0.08 |
| 3 | AM4 | AD4 | 2 | -1 | 2.89 | -3.99 | 0.43 | -0.10 |
| 4 | AM5 | AD5 | 2 | -1 | 3.78 | -5.25 | 0.48 | -0.19 |
| 5 | AM6 | AD6 | 2 | -1 | 4.60 | -6.49 | 0.66 | -0.14 |
| 6 | AM7 | AD7 | 2 | -1 | 5.55 | -7.97 | 0.48 | -0.40 |
| MD | -4.70 | 0.42 | -0.16 | |||||
| MAD | 4.70 | 0.42 | 0.16 | |||||
| RMSD | 5.16 | 0.45 | 0.20 | |||||