Density functional: PW6B95
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 | -0.11 | 0.42 | 0.98 | ||
2 | al2f6 | alf3 | -1 | 2 | 51.6 | -2.45 | -1.68 | -1.18 | ||
3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -3.60 | -1.48 | 0.13 | ||
4 | al2me4 | alme2 | -1 | 2 | 38.4 | -1.77 | -0.22 | 0.50 | ||
5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -2.80 | -0.44 | 0.34 |
6 | al2me6 | alme3 | -1 | 2 | 23.1 | -3.61 | -0.30 | 0.53 | ||
MD | -2.39 | -0.62 | 0.22 | |||||||
MAD | 2.39 | 0.76 | 0.61 | |||||||
RMSD | 2.68 | 0.96 | 0.71 |