Density functional: B3LYP
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 | -5.02 | -3.90 | -2.25 | ||
2 | al2f6 | alf3 | -1 | 2 | 51.6 | -6.73 | -5.06 | -3.48 | ||
3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -10.83 | -6.37 | -2.01 | ||
4 | al2me4 | alme2 | -1 | 2 | 38.4 | -7.37 | -3.98 | -2.18 | ||
5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -10.49 | -5.32 | -2.88 |
6 | al2me6 | alme3 | -1 | 2 | 23.1 | -13.84 | -6.67 | -3.46 | ||
MD | -9.05 | -5.22 | -2.71 | |||||||
MAD | 9.05 | 5.22 | 2.71 | |||||||
RMSD | 9.52 | 5.32 | 2.78 |