Density functional: XLYP
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 | -6.79 | -5.32 | 3.96 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -11.24 | -9.23 | 0.10 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -14.29 | -9.39 | 8.96 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -9.61 | -5.94 | 3.89 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -13.51 | -7.66 | 4.63 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -17.67 | -9.31 | 5.59 | ||
| MD | -12.18 | -7.81 | 4.52 | |||||||
| MAD | 12.18 | 7.81 | 4.52 | |||||||
| RMSD | 12.67 | 7.98 | 5.22 | |||||||