Density functional: TPSS0
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 | 0.50 | 1.38 | 2.61 | ||
2 | al2f6 | alf3 | -1 | 2 | 51.6 | -3.27 | -1.97 | -0.80 | ||
3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -3.62 | -0.21 | 3.03 | ||
4 | al2me4 | alme2 | -1 | 2 | 38.4 | -1.14 | 1.63 | 2.89 | ||
5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -3.00 | 1.20 | 2.90 |
6 | al2me6 | alme3 | -1 | 2 | 23.1 | -4.90 | 0.89 | 3.13 | ||
MD | -2.57 | 0.48 | 2.29 | |||||||
MAD | 2.74 | 1.21 | 2.56 | |||||||
RMSD | 3.12 | 1.34 | 2.68 |