Density functional: mPW1PW91
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 | -0.64 | 0.33 | 1.84 | ||
2 | al2f6 | alf3 | -1 | 2 | 51.6 | -4.84 | -3.41 | -1.95 | ||
3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -5.49 | -1.65 | 2.57 | ||
4 | al2me4 | alme2 | -1 | 2 | 38.4 | -2.70 | 0.27 | 1.98 | ||
5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -4.36 | 0.15 | 2.36 |
6 | al2me6 | alme3 | -1 | 2 | 23.1 | -6.06 | 0.17 | 2.98 | ||
MD | -4.02 | -0.69 | 1.63 | |||||||
MAD | 4.02 | 1.00 | 2.28 | |||||||
RMSD | 4.42 | 1.56 | 2.32 |