Density functional: PW91
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(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | al2h6 | alh3 | -1 | 2 | 38.5 | 0.40 | 1.15 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -6.65 | -5.75 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -5.31 | -2.70 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -2.02 | -0.00 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -3.64 | -0.73 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -5.23 | -1.26 | ||
| MD | -3.74 | -1.55 | |||||||
| MAD | 3.87 | 1.93 | |||||||
| RMSD | 4.42 | 2.70 | |||||||