Density functional: PBEhPBE
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 | -0.30 | 0.53 | 4.06 | ||
2 | al2f6 | alf3 | -1 | 2 | 51.6 | -7.18 | -5.97 | -2.49 | ||
3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -6.22 | -2.87 | 4.59 | ||
4 | al2me4 | alme2 | -1 | 2 | 38.4 | -2.81 | -0.55 | 3.44 | ||
5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -4.58 | -1.09 | 3.58 |
6 | al2me6 | alme3 | -1 | 2 | 23.1 | -6.29 | -1.39 | 4.02 | ||
MD | -4.56 | -1.89 | 2.87 | |||||||
MAD | 4.56 | 2.07 | 3.69 | |||||||
RMSD | 5.14 | 2.82 | 3.75 |