Density functional: revTPSS
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 | 0.11 | 0.11 | 0.37 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | -0.66 | -0.66 | -0.28 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 17.99 | 17.99 | 18.61 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -5.30 | -5.30 | -5.22 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | 0.45 | 0.54 | 0.69 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -5.08 | -5.07 | -4.91 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -2.92 | -2.92 | -2.68 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -3.97 | -3.97 | -3.49 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -3.16 | -3.15 | -1.98 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -4.33 | -4.29 | -4.06 |
| MD | -0.69 | -0.67 | -0.30 | |||||||
| MAD | 4.40 | 4.40 | 4.23 | |||||||
| RMSD | 6.57 | 6.56 | 6.62 | |||||||