Density functional: M06
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 | -2.78 | -2.69 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -3.10 | -2.94 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -4.68 | -4.34 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -3.85 | -3.10 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -2.68 | -1.65 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -1.34 | 0.02 | ||
| MD | -3.07 | -2.45 | |||||||
| MAD | 3.07 | 2.46 | |||||||
| RMSD | 3.24 | 2.80 | |||||||