Density functional: RPBE
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 | al2h6 | alh3 | -1 | 2 | 38.5 | -4.22 | -2.71 | 6.68 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -13.02 | -10.95 | -1.44 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -11.36 | -6.18 | 10.45 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -6.84 | -3.29 | 6.40 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -9.56 | -3.77 | 8.79 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -12.37 | -3.96 | 11.64 | ||
| MD | -9.56 | -5.15 | 7.09 | |||||||
| MAD | 9.56 | 5.15 | 7.57 | |||||||
| RMSD | 10.06 | 5.86 | 8.26 | |||||||