Density functional: HISS
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 | 0.66 | 1.19 | 3.75 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -1.54 | -0.76 | 1.86 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -2.77 | -0.68 | 5.84 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -0.86 | 0.95 | 4.02 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -2.14 | 0.56 | 4.12 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -3.38 | 0.33 | 4.45 | ||
| MD | -1.67 | 0.26 | 4.01 | |||||||
| MAD | 1.89 | 0.74 | 4.01 | |||||||
| RMSD | 2.13 | 0.79 | 4.18 | |||||||