Density functional: BPBE
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 | -2.36 | -0.63 | 0.96 | ||
2 | al2f6 | alf3 | -1 | 2 | 51.6 | -10.82 | -8.32 | -6.88 | ||
3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -9.22 | -3.04 | 2.01 | ||
4 | al2me4 | alme2 | -1 | 2 | 38.4 | -5.27 | -0.56 | 1.36 | ||
5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -7.71 | -0.41 | 1.99 |
6 | al2me6 | alme3 | -1 | 2 | 23.1 | -10.23 | -0.05 | 2.96 | ||
MD | -7.60 | -2.17 | 0.40 | |||||||
MAD | 7.60 | 2.17 | 2.69 | |||||||
RMSD | 8.16 | 3.63 | 3.34 |