Density functional: DSD-BLYP
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 | -2.79 | -2.37 | -0.42 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -3.27 | -2.66 | -0.77 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -4.78 | -3.10 | 0.50 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -3.53 | -2.39 | -0.34 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -4.83 | -3.07 | -0.52 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -6.21 | -3.75 | -0.68 | ||
| MD | -4.23 | -2.89 | -0.37 | |||||||
| MAD | 4.23 | 2.89 | 0.54 | |||||||
| RMSD | 4.39 | 2.93 | 0.56 | |||||||