Density functional: MPW2PLYP
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 | -2.63 | -2.18 | -1.90 | ||
2 | al2f6 | alf3 | -1 | 2 | 51.6 | -2.79 | -2.14 | -1.93 | ||
3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -5.55 | -3.73 | -3.06 | ||
4 | al2me4 | alme2 | -1 | 2 | 38.4 | -3.73 | -2.47 | -2.10 | ||
5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -5.40 | -3.46 | -3.04 |
6 | al2me6 | alme3 | -1 | 2 | 23.1 | -7.16 | -4.44 | -3.95 | ||
MD | -4.54 | -3.07 | -2.66 | |||||||
MAD | 4.54 | 3.07 | 2.66 | |||||||
RMSD | 4.83 | 3.19 | 2.77 |