Density functional: B1B95
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 | -0.53 | 0.56 | 2.42 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -4.37 | -2.77 | -1.00 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -4.79 | -0.37 | 4.16 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -2.49 | 0.39 | 2.53 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -3.64 | 0.84 | 3.39 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -4.58 | 1.71 | 4.72 | ||
| MD | -3.40 | 0.06 | 2.71 | |||||||
| MAD | 3.40 | 1.11 | 3.04 | |||||||
| RMSD | 3.71 | 1.41 | 3.28 | |||||||