Density functional: revPBE
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 | -3.93 | -2.27 | -0.70 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -12.76 | -10.48 | -8.97 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -11.11 | -5.40 | -1.39 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -6.68 | -2.58 | -0.68 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -9.38 | -2.81 | -0.33 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -12.17 | -2.77 | 0.36 | ||
| MD | -9.34 | -4.38 | -1.95 | |||||||
| MAD | 9.34 | 4.38 | 2.07 | |||||||
| RMSD | 9.85 | 5.26 | 3.73 | |||||||