Density functional: TPSS1KCIS
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 | -0.68 | 0.53 | 7.52 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -5.97 | -4.21 | 2.53 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -6.15 | -1.25 | 11.05 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -2.68 | 0.42 | 7.69 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -5.19 | -0.36 | 8.43 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -7.81 | -1.02 | 9.41 | ||
| MD | -4.75 | -0.98 | 7.77 | |||||||
| MAD | 4.75 | 1.30 | 7.77 | |||||||
| RMSD | 5.31 | 1.87 | 8.20 | |||||||