Density functional: APFD
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. | APFD | ||||
|---|---|---|---|---|---|---|---|---|
| 1 | bef | be | f | -1 | 1 | 1 | 138.7 | 2.12 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | -0.21 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 7.82 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -4.77 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -0.93 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -4.71 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | 0.44 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -12.10 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -7.22 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -4.15 |
| MD | -2.37 | |||||||
| MAD | 4.45 | |||||||
| RMSD | 5.72 | |||||||