Density functional: B3PW91
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 | -1.97 | -0.65 | 0.82 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -6.75 | -4.81 | -3.46 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -7.50 | -2.53 | 1.76 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -4.30 | -0.45 | 1.19 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -6.45 | -0.52 | 1.59 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -8.68 | -0.46 | 2.24 | ||
| MD | -5.94 | -1.57 | 0.69 | |||||||
| MAD | 5.94 | 1.57 | 1.85 | |||||||
| RMSD | 6.34 | 2.26 | 2.03 | |||||||