Density functional: B98
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 | -2.24 | -1.14 | 3.85 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -5.86 | -4.27 | 0.51 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -7.14 | -2.71 | 6.09 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -4.19 | -1.47 | 3.78 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -6.38 | -2.10 | 4.21 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -8.58 | -2.57 | 4.90 | ||
| MD | -5.73 | -2.38 | 3.89 | |||||||
| MAD | 5.73 | 2.38 | 3.89 | |||||||
| RMSD | 6.09 | 2.58 | 4.25 | |||||||