Density functional: PBE1KCIS
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 | -1.26 | -0.23 | 3.97 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -5.85 | -4.36 | -0.31 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -7.13 | -2.96 | 4.81 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -3.55 | -1.00 | 3.53 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -5.39 | -1.38 | 3.99 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -7.17 | -1.53 | 4.77 | ||
| MD | -5.06 | -1.91 | 3.46 | |||||||
| MAD | 5.06 | 1.91 | 3.56 | |||||||
| RMSD | 5.47 | 2.35 | 3.88 | |||||||