Density functional: MN12L
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 | 3.21 | 4.07 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | 0.24 | 1.23 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -0.03 | 3.12 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | 2.30 | 4.06 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | 1.68 | 3.86 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | 1.64 | 4.32 | ||
| MD | 1.51 | 3.44 | |||||||
| MAD | 1.52 | 3.44 | |||||||
| RMSD | 1.88 | 3.60 | |||||||