Density functional: B97-D3
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. | D3(0) | D3(BJ) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | al2h6 | alh3 | -1 | 2 | 38.5 | -5.20 | -3.55 | ||
2 | al2f6 | alf3 | -1 | 2 | 51.6 | -11.10 | -9.53 | ||
3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -8.15 | -4.29 | ||
4 | al2me4 | alme2 | -1 | 2 | 38.4 | -5.55 | -3.51 | ||
5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -6.91 | -4.21 |
6 | al2me6 | alme3 | -1 | 2 | 23.1 | -8.26 | -4.84 | ||
MD | -7.53 | -4.99 | |||||||
MAD | 7.53 | 4.99 | |||||||
RMSD | 7.78 | 5.41 |