Density functional: SOGGA11X
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(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | bef | be | f | -1 | 1 | 1 | 138.7 | -4.14 | -3.79 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | -7.54 | -7.01 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | -4.16 | -2.62 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -6.38 | -6.32 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -2.03 | -1.42 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -9.23 | -8.95 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -9.51 | -9.08 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -18.84 | -17.92 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -9.34 | -5.89 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -10.79 | -10.17 |
| MD | -8.20 | -7.32 | |||||||
| MAD | 8.20 | 7.32 | |||||||
| RMSD | 9.33 | 8.57 | |||||||