Density functional: PBE0
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 | 0.39 | 1.04 | 1.75 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -3.68 | -2.70 | -2.06 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -4.03 | -1.44 | 0.57 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -1.61 | 0.58 | 1.33 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -2.85 | 0.45 | 1.42 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -4.03 | 0.50 | 1.77 | ||
| MD | -2.63 | -0.26 | 0.80 | |||||||
| MAD | 2.76 | 1.12 | 1.48 | |||||||
| RMSD | 3.08 | 1.37 | 1.56 | |||||||