Density functional: MN12SX
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(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | al2h6 | alh3 | -1 | 2 | 38.5 | -3.17 | -2.43 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -0.93 | -0.07 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -3.60 | -0.83 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -3.78 | -2.15 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -3.76 | -1.65 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -3.65 | -0.97 | ||
| MD | -3.15 | -1.35 | |||||||
| MAD | 3.15 | 1.35 | |||||||
| RMSD | 3.31 | 1.57 | |||||||