Density functional: X3LYP
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 | -4.34 | -3.30 | -0.66 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -5.51 | -4.10 | -1.33 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -9.88 | -6.79 | 0.87 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -6.55 | -3.80 | -0.59 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -9.41 | -5.11 | -1.05 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -12.44 | -6.40 | -1.40 | ||
| MD | -8.02 | -4.92 | -0.69 | |||||||
| MAD | 8.02 | 4.92 | 0.98 | |||||||
| RMSD | 8.49 | 5.09 | 1.03 | |||||||