Density functional: revTPSS
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 | 0.45 | 1.32 | 2.15 | ||
| 2 | al2f6 | alf3 | -1 | 2 | 51.6 | -4.63 | -3.37 | -2.63 | ||
| 3 | al2cl6 | alcl3 | -1 | 2 | 32.5 | -3.52 | -0.05 | 2.03 | ||
| 4 | al2me4 | alme2 | -1 | 2 | 38.4 | -1.15 | 1.47 | 2.37 | ||
| 5 | al2me5 | alme2 | alme3 | -1 | 1 | 1 | 31.2 | -2.71 | 1.27 | 2.46 |
| 6 | al2me6 | alme3 | -1 | 2 | 23.1 | -4.14 | 1.38 | 2.92 | ||
| MD | -2.62 | 0.34 | 1.55 | |||||||
| MAD | 2.77 | 1.48 | 2.42 | |||||||
| RMSD | 3.16 | 1.77 | 2.44 | |||||||