Density functional: OLYP
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 | -8.24 | -5.84 | -2.21 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -16.72 | -13.29 | -9.77 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -16.71 | -7.75 | -0.71 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -11.25 | -5.71 | -1.73 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -14.81 | -5.89 | -0.40 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -18.67 | -5.80 | 1.33 | ||
| MD | -14.40 | -7.38 | -2.25 | |||||||
| MAD | 14.40 | 7.38 | 2.69 | |||||||
| RMSD | 14.84 | 7.87 | 4.20 | |||||||