Density functional: B2PLYP
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 | -3.30 | -2.68 | -1.80 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -4.34 | -3.44 | -2.59 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -6.53 | -4.03 | -1.75 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -4.53 | -2.76 | -1.75 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -6.38 | -3.67 | -2.38 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -8.34 | -4.56 | -2.97 | ||
| MD | -5.57 | -3.52 | -2.21 | |||||||
| MAD | 5.57 | 3.52 | 2.21 | |||||||
| RMSD | 5.82 | 3.59 | 2.26 | |||||||