Density functional: HSE06
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 | 0.08 | 0.57 | 1.29 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -3.49 | -2.76 | -2.04 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -4.36 | -2.98 | 0.17 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -1.89 | -0.15 | 0.93 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -3.32 | -0.72 | 0.62 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -4.69 | -1.13 | 0.55 | ||
| MD | -2.94 | -1.20 | 0.25 | |||||||
| MAD | 2.97 | 1.39 | 0.93 | |||||||
| RMSD | 3.36 | 1.76 | 1.11 | |||||||