Density functional: OPBE
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 | -3.78 | -1.30 | 1.92 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -16.46 | -12.95 | -9.84 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -12.00 | -2.81 | 3.97 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -6.78 | -0.93 | 2.77 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -9.03 | 0.38 | 5.48 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -11.41 | 2.13 | 8.77 | ||
| MD | -9.91 | -2.58 | 2.18 | |||||||
| MAD | 9.91 | 3.42 | 5.46 | |||||||
| RMSD | 10.70 | 5.52 | 6.20 | |||||||