Density functional: MPW1KCIS
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 | -2.25 | -0.92 | 5.96 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -8.16 | -6.23 | 0.49 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -8.84 | -3.47 | 9.01 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -4.81 | -1.40 | 5.69 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -7.10 | -1.78 | 7.01 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -9.42 | -1.95 | 8.68 | ||
| MD | -6.76 | -2.62 | 6.14 | |||||||
| MAD | 6.76 | 2.62 | 6.14 | |||||||
| RMSD | 7.21 | 3.18 | 6.75 | |||||||