Density functional: SCAN
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 | 2.87 | 2.96 | 3.18 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | 0.94 | 1.10 | 1.32 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -0.81 | -0.48 | 0.25 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | 1.44 | 2.20 | 2.36 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | 1.29 | 2.33 | 2.61 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | 1.28 | 2.65 | 3.09 | ||
| MD | 1.17 | 1.79 | 2.13 | |||||||
| MAD | 1.44 | 1.95 | 2.13 | |||||||
| RMSD | 1.59 | 2.14 | 2.37 | |||||||