Density functional: M06L
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 | 0.29 | 0.31 | ||
2 | al2f6 | alf3 | -1 | 2 | 51.6 | 0.02 | 0.06 | ||
3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -2.38 | -2.29 | ||
4 | al2me4 | alme2 | -1 | 2 | 38.4 | -0.76 | -0.50 | ||
5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -0.77 | -0.43 |
6 | al2me6 | alme3 | -1 | 2 | 23.1 | -0.56 | -0.09 | ||
MD | -0.69 | -0.49 | |||||||
MAD | 0.80 | 0.62 | |||||||
RMSD | 1.10 | 0.98 |