Density functional: N12SX
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(BJ) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | al2h6 | alh3 | -1 | 2 | 38.5 | 0.91 | 2.50 | ||
2 | al2f6 | alf3 | -1 | 2 | 51.6 | -3.08 | -1.18 | ||
3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -4.35 | 1.47 | ||
4 | al2me4 | alme2 | -1 | 2 | 38.4 | -1.09 | 2.37 | ||
5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -2.18 | 2.62 |
6 | al2me6 | alme3 | -1 | 2 | 23.1 | -3.17 | 3.18 | ||
MD | -2.16 | 1.83 | |||||||
MAD | 2.46 | 2.22 | |||||||
RMSD | 2.75 | 2.32 |