Density functional: LC-ωhPBE
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 | 5.64 | 5.64 | 5.90 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 1.00 | 1.00 | 1.37 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 11.81 | 11.81 | 12.64 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -3.65 | -3.65 | -3.59 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | 2.84 | 2.94 | 3.17 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -3.20 | -3.19 | -3.02 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | 0.31 | 0.32 | 0.59 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -12.17 | -12.17 | -11.61 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -12.46 | -12.45 | -10.74 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -1.92 | -1.87 | -1.57 |
| MD | -1.18 | -1.16 | -0.69 | |||||||
| MAD | 5.50 | 5.51 | 5.42 | |||||||
| RMSD | 7.15 | 7.15 | 6.94 | |||||||