Density functional: M08HX
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) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | al2h6 | alh3 | -1 | 2 | 38.5 | 2.93 | 2.95 | ||
2 | al2f6 | alf3 | -1 | 2 | 51.6 | 3.13 | 3.17 | ||
3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | 1.54 | 1.61 | ||
4 | al2me4 | alme2 | -1 | 2 | 38.4 | 2.37 | 2.59 | ||
5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | 1.71 | 2.00 |
6 | al2me6 | alme3 | -1 | 2 | 23.1 | 1.55 | 1.94 | ||
MD | 2.21 | 2.38 | |||||||
MAD | 2.21 | 2.38 | |||||||
RMSD | 2.30 | 2.44 |