Density functional: LC-ωhPBE
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 | -0.30 | 0.52 | 1.80 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -4.01 | -2.81 | -1.58 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -2.86 | 0.53 | 3.81 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -1.82 | 0.63 | 2.07 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -2.23 | 1.53 | 3.32 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -2.53 | 2.72 | 4.91 | ||
| MD | -2.29 | 0.52 | 2.39 | |||||||
| MAD | 2.29 | 1.46 | 2.92 | |||||||
| RMSD | 2.55 | 1.76 | 3.15 | |||||||