Density functional: TPSSh
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 | 0.40 | 1.31 | 2.22 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -5.08 | -3.73 | -2.92 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -4.36 | -0.90 | 1.85 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -1.46 | 1.38 | 2.42 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -3.63 | 0.70 | 2.02 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -5.84 | 0.13 | 1.83 | ||
| MD | -3.33 | -0.18 | 1.24 | |||||||
| MAD | 3.46 | 1.36 | 2.21 | |||||||
| RMSD | 3.97 | 1.77 | 2.24 | |||||||