Density functional: M052X
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | bef | be | f | -1 | 1 | 1 | 138.7 | -1.55 | -1.55 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 1.28 | 1.28 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | -3.97 | -3.97 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -1.89 | -1.89 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | 5.20 | 5.20 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | 1.29 | 1.29 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | 3.24 | 3.24 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -17.68 | -17.68 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -8.36 | -8.36 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | 0.60 | 0.60 |
| MD | -2.18 | -2.18 | |||||||
| MAD | 4.51 | 4.51 | |||||||
| RMSD | 6.67 | 6.67 | |||||||