Density functional: TPSSh
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 | 0.01 | 0.01 | 0.27 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | -1.67 | -1.66 | -1.29 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 13.82 | 13.82 | 14.47 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -4.79 | -4.79 | -4.72 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -1.63 | -1.55 | -1.38 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -6.39 | -6.38 | -6.22 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -2.73 | -2.72 | -2.48 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -8.38 | -8.38 | -7.89 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -4.65 | -4.65 | -3.40 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -4.77 | -4.73 | -4.48 |
| MD | -2.12 | -2.10 | -1.71 | |||||||
| MAD | 4.88 | 4.87 | 4.66 | |||||||
| RMSD | 6.18 | 6.18 | 6.12 | |||||||