Density functional: TPSS
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 | 0.36 | 1.32 | 2.28 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -6.33 | -4.91 | -4.07 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -4.87 | -1.40 | 1.51 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -1.66 | 1.29 | 2.32 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -4.05 | 0.46 | 1.79 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -6.46 | -0.24 | 1.49 | ||
| MD | -3.83 | -0.58 | 0.89 | |||||||
| MAD | 3.96 | 1.60 | 2.24 | |||||||
| RMSD | 4.56 | 2.23 | 2.41 | |||||||