Density functional: BMK
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 | -0.65 | 0.60 | 2.38 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -0.95 | 0.87 | 2.52 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -5.64 | -0.58 | 3.90 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -2.55 | 0.61 | 2.74 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -4.20 | 0.74 | 3.07 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -5.23 | 1.70 | 4.27 | ||
| MD | -3.20 | 0.66 | 3.15 | |||||||
| MAD | 3.20 | 0.85 | 3.15 | |||||||
| RMSD | 3.75 | 0.94 | 3.23 | |||||||