Density functional: MPWKCIS1K
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 | -1.53 | -0.49 | 3.59 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -4.02 | -2.50 | 1.57 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -6.54 | -2.32 | 6.45 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -3.53 | -0.65 | 3.79 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -5.34 | -0.90 | 4.56 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -7.14 | -0.93 | 5.64 | ||
| MD | -4.68 | -1.30 | 4.27 | |||||||
| MAD | 4.68 | 1.30 | 4.27 | |||||||
| RMSD | 5.05 | 1.53 | 4.55 | |||||||