Density functional: B2GPPLYP
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 | -2.64 | -2.19 | -0.49 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -2.92 | -2.26 | -0.62 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -4.92 | -3.11 | 0.17 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -3.51 | -2.29 | -0.48 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -4.92 | -3.03 | -0.85 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -6.42 | -3.77 | -1.19 | ||
| MD | -4.22 | -2.77 | -0.58 | |||||||
| MAD | 4.22 | 2.77 | 0.63 | |||||||
| RMSD | 4.42 | 2.83 | 0.71 | |||||||