Density functional: BP86
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 | -1.98 | -0.61 | 0.81 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -8.89 | -6.89 | -5.60 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -8.34 | -3.37 | 1.20 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -4.81 | -0.90 | 0.74 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -7.16 | -1.14 | 0.84 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -9.60 | -1.23 | 1.18 | ||
| MD | -6.80 | -2.35 | -0.14 | |||||||
| MAD | 6.80 | 2.35 | 1.73 | |||||||
| RMSD | 7.29 | 3.23 | 2.45 | |||||||