Density functional: τHCTHhyb
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 | -1.96 | -0.99 | 4.32 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -5.86 | -4.44 | 0.75 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -6.65 | -2.73 | 7.32 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -4.00 | -1.33 | 4.29 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -6.20 | -2.07 | 4.73 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -8.38 | -2.60 | 5.46 | ||
| MD | -5.51 | -2.36 | 4.48 | |||||||
| MAD | 5.51 | 2.36 | 4.48 | |||||||
| RMSD | 5.87 | 2.61 | 4.89 | |||||||