Density functional: MPW1B95
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 | 0.71 | 1.37 | 2.04 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -1.97 | -1.01 | -0.42 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -2.79 | -0.12 | 1.74 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -0.94 | 0.88 | 1.74 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -1.66 | 1.15 | 2.01 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -2.12 | 1.83 | 2.69 | ||
| MD | -1.46 | 0.68 | 1.63 | |||||||
| MAD | 1.70 | 1.06 | 1.77 | |||||||
| RMSD | 1.84 | 1.18 | 1.90 | |||||||