Density functional: mPW1LYP
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 | -4.42 | -3.30 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -4.79 | -3.15 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -9.73 | -5.19 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -6.48 | -3.65 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -9.35 | -4.92 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -12.40 | -6.18 | ||
| MD | -7.86 | -4.40 | |||||||
| MAD | 7.86 | 4.40 | |||||||
| RMSD | 8.37 | 4.54 | |||||||