Density functional: BLYP
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 | -4.16 | -3.26 | -1.63 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -1.59 | -0.28 | 1.32 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -8.05 | -4.44 | -0.43 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -5.80 | -3.13 | -1.37 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -8.42 | -4.35 | -2.03 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -11.18 | -5.53 | -2.58 | ||
| MD | -6.53 | -3.50 | -1.12 | |||||||
| MAD | 6.53 | 3.50 | 1.56 | |||||||
| RMSD | 7.24 | 3.87 | 1.70 | |||||||