Density functional: RPBE
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 | bef | be | f | -1 | 1 | 1 | 138.7 | 0.10 | 0.11 | 1.91 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 4.49 | 4.50 | 7.18 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 19.96 | 19.97 | 26.26 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -4.99 | -4.98 | -4.60 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -2.70 | -2.47 | -0.44 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -6.69 | -6.66 | -5.37 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -2.36 | -2.33 | -0.38 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -0.47 | -0.46 | 3.65 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -5.37 | -5.34 | 7.28 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -3.49 | -3.37 | -0.96 |
| MD | -0.15 | -0.10 | 3.45 | |||||||
| MAD | 5.06 | 5.02 | 5.80 | |||||||
| RMSD | 7.36 | 7.35 | 9.29 | |||||||