Density functional: PW1PW
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | al2h6 | alh3 | -1 | 2 | 38.5 | 0.60 | 1.31 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -3.16 | -2.12 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -3.79 | -0.91 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -1.29 | 0.75 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -2.56 | 0.56 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -3.80 | 0.57 | ||
| MD | -2.33 | 0.03 | |||||||
| MAD | 2.53 | 1.04 | |||||||
| RMSD | 2.81 | 1.17 | |||||||