Density functional: BLYP
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 | -4.60 | -4.60 | -4.27 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | -14.14 | -14.14 | -13.64 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | -18.57 | -18.57 | -17.52 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -10.49 | -10.49 | -10.41 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -11.72 | -11.63 | -11.31 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -12.02 | -12.01 | -11.78 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -5.62 | -5.61 | -5.27 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -31.43 | -31.43 | -30.70 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -17.44 | -17.43 | -15.29 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -11.33 | -11.28 | -10.88 |
| MD | -13.74 | -13.72 | -13.11 | |||||||
| MAD | 13.74 | 13.72 | 13.11 | |||||||
| RMSD | 15.52 | 15.51 | 14.86 | |||||||