Density functional: PWPB95
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 | -0.39 | 0.04 | 0.84 | ||
2 | al2f6 | alf3 | -1 | 2 | 51.6 | -2.17 | -1.54 | -0.78 | ||
3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -2.66 | -0.94 | 0.98 | ||
4 | al2me4 | alme2 | -1 | 2 | 38.4 | -1.40 | -0.16 | 0.76 | ||
5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -2.02 | -0.14 | 0.85 |
6 | al2me6 | alme3 | -1 | 2 | 23.1 | -2.44 | 0.20 | 1.24 | ||
MD | -1.85 | -0.42 | 0.65 | |||||||
MAD | 1.85 | 0.50 | 0.91 | |||||||
RMSD | 2.00 | 0.75 | 0.92 |