Density functional: PKZB
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | al2h6 | alh3 | -1 | 2 | 38.5 | -3.53 | 1.56 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -9.49 | -2.20 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -8.58 | 7.07 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -5.40 | 1.53 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -6.03 | 5.63 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -6.39 | 10.69 | ||
| MD | -6.57 | 4.05 | |||||||
| MAD | 6.57 | 4.78 | |||||||
| RMSD | 6.86 | 5.85 | |||||||