Density functional: MN12SX
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 | -0.66 | -0.60 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 5.57 | 5.65 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 0.83 | 1.08 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -2.36 | -2.35 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | 2.65 | 2.75 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | 0.23 | 0.27 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | 5.25 | 5.32 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -13.34 | -13.20 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -5.92 | -5.35 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | 1.74 | 1.84 |
| MD | -0.60 | -0.46 | |||||||
| MAD | 3.86 | 3.84 | |||||||
| RMSD | 5.37 | 5.30 | |||||||