Density functional: HCTH
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 | -6.63 | -5.04 | 11.10 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -13.66 | -11.36 | 3.42 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -14.22 | -7.78 | 14.46 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -9.09 | -5.16 | 10.66 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -12.35 | -6.16 | 13.71 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -15.86 | -7.15 | 17.14 | ||
| MD | -11.97 | -7.11 | 11.75 | |||||||
| MAD | 11.97 | 7.11 | 11.75 | |||||||
| RMSD | 12.38 | 7.42 | 12.51 | |||||||