Density functional: revTPSSh
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 | 0.46 | 1.27 | 2.77 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -3.53 | -2.33 | -0.86 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -3.14 | 0.11 | 4.22 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -1.04 | 1.50 | 3.20 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -2.49 | 1.35 | 3.52 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -3.81 | 1.49 | 4.21 | ||
| MD | -2.26 | 0.57 | 2.84 | |||||||
| MAD | 2.41 | 1.34 | 3.13 | |||||||
| RMSD | 2.72 | 1.49 | 3.33 | |||||||