Density functional: O3LYP
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 | -1.49 | -0.40 | 3.93 | ||
2 | al2f6 | alf3 | -1 | 2 | 51.6 | -6.24 | -4.65 | -0.29 | ||
3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -7.32 | -2.91 | 6.97 | ||
4 | al2me4 | alme2 | -1 | 2 | 38.4 | -3.98 | -0.88 | 3.93 | ||
5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -5.71 | -0.95 | 4.94 |
6 | al2me6 | alme3 | -1 | 2 | 23.1 | -7.46 | -0.82 | 6.25 | ||
MD | -5.37 | -1.77 | 4.29 | |||||||
MAD | 5.37 | 1.77 | 4.38 | |||||||
RMSD | 5.76 | 2.33 | 4.88 |