Density functional: B1LYP
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 | -5.46 | -4.28 | -0.71 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -6.27 | -4.54 | -0.91 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -11.19 | -6.41 | 2.50 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -7.69 | -4.31 | -0.23 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -10.88 | -5.69 | -0.47 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -14.30 | -7.07 | -0.58 | ||
| MD | -9.30 | -5.38 | -0.07 | |||||||
| MAD | 9.30 | 5.38 | 0.90 | |||||||
| RMSD | 9.80 | 5.49 | 1.17 | |||||||