Density functional: PBE
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 | 7.68 | 7.69 | 7.92 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 13.82 | 13.82 | 14.15 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 27.17 | 27.17 | 27.70 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -0.42 | -0.42 | -0.35 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | 2.18 | 2.23 | 2.38 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -1.13 | -1.13 | -0.99 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | 2.59 | 2.60 | 2.80 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | 6.05 | 6.06 | 6.47 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -0.97 | -0.97 | 0.02 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -0.04 | -0.01 | 0.19 |
| MD | 5.69 | 5.70 | 6.03 | |||||||
| MAD | 6.21 | 6.21 | 6.30 | |||||||
| RMSD | 10.19 | 10.19 | 10.42 | |||||||