Density functional: rPW86PBE
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 | -2.64 | -1.92 | -1.14 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -8.27 | -7.19 | -6.50 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -9.14 | -6.42 | -4.21 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -5.15 | -2.76 | -1.95 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -8.04 | -4.43 | -3.34 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -10.95 | -5.98 | -4.54 | ||
| MD | -7.37 | -4.78 | -3.61 | |||||||
| MAD | 7.37 | 4.78 | 3.61 | |||||||
| RMSD | 7.85 | 5.16 | 4.02 | |||||||