Density functional: PBE
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 | 0.07 | 0.70 | 1.51 | ||
2 | al2f6 | alf3 | -1 | 2 | 51.6 | -7.45 | -6.51 | -5.76 | ||
3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -5.85 | -3.52 | -1.30 | ||
4 | al2me4 | alme2 | -1 | 2 | 38.4 | -2.47 | -0.30 | 0.50 | ||
5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -4.08 | -0.81 | 0.32 |
6 | al2me6 | alme3 | -1 | 2 | 23.1 | -5.64 | -1.17 | 0.38 | ||
MD | -4.24 | -1.93 | -0.72 | |||||||
MAD | 4.26 | 2.17 | 1.63 | |||||||
RMSD | 4.90 | 3.09 | 2.50 |