Density functional: MPWB1K
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 | 1.15 | 1.77 | 2.61 | ||
2 | al2f6 | alf3 | -1 | 2 | 51.6 | -0.12 | 0.80 | 1.57 | ||
3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -1.66 | 0.87 | 3.15 | ||
4 | al2me4 | alme2 | -1 | 2 | 38.4 | -0.22 | 1.47 | 2.59 | ||
5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -0.70 | 1.91 | 3.11 |
6 | al2me6 | alme3 | -1 | 2 | 23.1 | -0.93 | 2.73 | 4.03 | ||
MD | -0.41 | 1.59 | 2.84 | |||||||
MAD | 0.80 | 1.59 | 2.84 | |||||||
RMSD | 0.96 | 1.72 | 2.94 |