Density functional: mPWPW91
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 | -1.19 | -0.00 | 2.02 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -8.83 | -7.09 | -5.12 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -7.54 | -2.76 | 2.34 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -3.86 | -0.47 | 1.74 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -5.99 | -0.80 | 2.11 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -8.14 | -0.91 | 2.79 | ||
| MD | -5.92 | -2.01 | 0.98 | |||||||
| MAD | 5.92 | 2.01 | 2.69 | |||||||
| RMSD | 6.50 | 3.15 | 2.92 | |||||||