Density functional: M05
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 | -6.54 | -6.13 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -6.54 | -5.93 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -10.08 | -8.45 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -7.97 | -6.51 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -7.95 | -5.78 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -7.65 | -4.68 | ||
| MD | -7.79 | -6.25 | |||||||
| MAD | 7.79 | 6.25 | |||||||
| RMSD | 7.88 | 6.35 | |||||||