Density functional: TPSS
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 | 2.10 | 2.10 | 2.39 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 3.44 | 3.44 | 3.85 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 22.07 | 22.07 | 22.77 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -3.41 | -3.41 | -3.33 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | 1.17 | 1.24 | 1.44 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -4.01 | -4.01 | -3.83 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -0.80 | -0.80 | -0.53 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -1.17 | -1.17 | -0.64 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -2.18 | -2.17 | -0.85 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -2.27 | -2.24 | -1.97 |
| MD | 1.49 | 1.51 | 1.93 | |||||||
| MAD | 4.26 | 4.26 | 4.16 | |||||||
| RMSD | 7.38 | 7.38 | 7.56 | |||||||