Density functional: mPWLYP
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 | -5.21 | -4.40 | -3.61 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -9.33 | -8.12 | -7.43 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -12.15 | -9.03 | -6.73 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -7.92 | -5.31 | -4.42 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -11.32 | -7.36 | -6.19 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -14.87 | -9.43 | -7.90 | ||
| MD | -10.13 | -7.27 | -6.05 | |||||||
| MAD | 10.13 | 7.27 | 6.05 | |||||||
| RMSD | 10.60 | 7.51 | 6.24 | |||||||