Density functional: B1P86
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 | -1.09 | -0.16 | 0.62 | ||
2 | al2f6 | alf3 | -1 | 2 | 51.6 | -4.41 | -3.03 | -2.37 | ||
3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -5.80 | -2.37 | 0.45 | ||
4 | al2me4 | alme2 | -1 | 2 | 38.4 | -3.27 | -0.37 | 0.67 | ||
5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -5.04 | -0.62 | 0.58 |
6 | al2me6 | alme3 | -1 | 2 | 23.1 | -6.84 | -0.74 | 0.72 | ||
MD | -4.41 | -1.22 | 0.11 | |||||||
MAD | 4.41 | 1.22 | 0.90 | |||||||
RMSD | 4.78 | 1.63 | 1.12 |