Density functional: N12
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | al2h6 | alh3 | -1 | 2 | 38.5 | -1.18 | 0.27 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -6.51 | -4.39 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -8.63 | -2.78 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -4.00 | 0.08 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -5.98 | 0.30 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -8.05 | 0.70 | ||
| MD | -5.72 | -0.97 | |||||||
| MAD | 5.72 | 1.42 | |||||||
| RMSD | 6.25 | 2.14 | |||||||