Density functional: B3P86
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 | -1.47 | -0.52 | 0.34 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -5.20 | -3.78 | -3.03 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -6.55 | -2.99 | 0.00 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -3.76 | -0.80 | 0.32 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -5.73 | -1.21 | 0.12 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -7.74 | -1.50 | 0.14 | ||
| MD | -5.07 | -1.80 | -0.35 | |||||||
| MAD | 5.07 | 1.80 | 0.66 | |||||||
| RMSD | 5.46 | 2.15 | 1.25 | |||||||