Density functional: B97-1
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 | -1.53 | -0.59 | 2.74 | ||
2 | al2f6 | alf3 | -1 | 2 | 51.6 | -5.51 | -4.14 | -0.96 | ||
3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -6.41 | -2.60 | 3.48 | ||
4 | al2me4 | alme2 | -1 | 2 | 38.4 | -3.43 | -1.10 | 2.49 | ||
5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -5.38 | -1.71 | 2.56 |
6 | al2me6 | alme3 | -1 | 2 | 23.1 | -7.29 | -2.12 | 2.92 | ||
MD | -4.93 | -2.04 | 2.21 | |||||||
MAD | 4.93 | 2.04 | 2.52 | |||||||
RMSD | 5.29 | 2.34 | 2.64 |