Density functional: PBEh1PBE
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 | 0.11 | 0.77 | 4.01 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -3.46 | -2.48 | 0.79 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -4.27 | -1.58 | 5.99 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -1.86 | 0.24 | 3.98 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -3.22 | -0.05 | 4.33 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -4.51 | -0.12 | 4.97 | ||
| MD | -2.87 | -0.54 | 4.01 | |||||||
| MAD | 2.91 | 0.87 | 4.01 | |||||||
| RMSD | 3.28 | 1.25 | 4.32 | |||||||