Density functional: OPBE
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 | -0.14 | -0.13 | 1.19 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 0.56 | 0.57 | 2.40 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 27.20 | 27.22 | 29.55 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -0.10 | -0.10 | 0.38 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -2.39 | -1.92 | -1.51 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -9.17 | -9.11 | -8.41 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -8.57 | -8.52 | -7.52 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -3.34 | -3.32 | -1.32 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -2.77 | -2.71 | 1.27 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -7.99 | -7.74 | -6.94 |
| MD | -0.67 | -0.58 | 0.91 | |||||||
| MAD | 6.23 | 6.13 | 6.05 | |||||||
| RMSD | 9.93 | 9.89 | 10.30 | |||||||