Density functional: SCAN
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) | D3(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| 1 | bef | be | f | -1 | 1 | 1 | 138.7 | 26.88 | 26.88 | 26.93 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 25.03 | 25.03 | 25.09 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 39.21 | 39.21 | 39.29 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | 15.30 | 15.30 | 15.31 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | 18.74 | 18.74 | 18.77 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | 14.52 | 14.52 | 14.55 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | 15.31 | 15.31 | 15.35 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | 16.07 | 16.07 | 16.15 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | 8.04 | 8.04 | 8.19 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | 12.99 | 12.99 | 13.03 |
| MD | 19.21 | 19.21 | 19.27 | |||||||
| MAD | 19.21 | 19.21 | 19.27 | |||||||
| RMSD | 21.00 | 21.00 | 21.05 | |||||||