Density functional: τHCTH
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 | -4.98 | -3.59 | 8.84 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -11.06 | -9.18 | 2.80 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -10.74 | -6.18 | 15.18 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -7.37 | -3.93 | 8.94 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -10.65 | -5.15 | 10.62 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -14.24 | -6.36 | 12.48 | ||
| MD | -9.84 | -5.73 | 9.81 | |||||||
| MAD | 9.84 | 5.73 | 9.81 | |||||||
| RMSD | 10.27 | 6.02 | 10.53 | |||||||