Density functional: r2SCAN-3c
Reference values and deviations (result - reference) of the respective functional in kcal/mol.
| # | Systems | Stoichiometry | Ref. | r2SCAN-3c | ||||
|---|---|---|---|---|---|---|---|---|
| 1 | bef | be | f | -1 | 1 | 1 | 138.7 | -0.06 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | -0.75 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 13.11 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -3.67 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | 13.50 |
| 613.50 | lif | li | f | -1 | 1 | 1 | 139.2 | -6.03 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -7.20 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -15.46 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -11.23 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -9.54 |
| MD | -5.43 | |||||||
| MAD | 8.06 | |||||||
| RMSD | 9.55 | |||||||