Density functional: PBEh1PBE
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 | 1.82 | 1.82 | 2.03 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | -1.32 | -1.32 | -0.99 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 5.52 | 5.52 | 6.82 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -5.87 | -5.87 | -5.84 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -4.90 | -4.83 | -4.37 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -8.04 | -8.03 | -7.85 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -3.18 | -3.18 | -2.88 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -13.30 | -13.30 | -12.62 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -7.54 | -7.53 | -4.26 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -6.79 | -6.75 | -6.28 |
| MD | -4.36 | -4.35 | -3.62 | |||||||
| MAD | 5.83 | 5.81 | 5.39 | |||||||
| RMSD | 6.70 | 6.69 | 6.26 | |||||||