Density functional: revTPSSh
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 | -1.83 | -1.83 | -1.56 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | -5.35 | -5.35 | -4.95 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 10.02 | 10.02 | 10.94 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -6.41 | -6.41 | -6.35 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -2.21 | -2.13 | -1.85 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -7.27 | -7.26 | -7.07 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -4.56 | -4.55 | -4.26 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -10.92 | -10.92 | -10.31 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -5.59 | -5.58 | -3.66 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -6.56 | -6.52 | -6.17 |
| MD | -4.07 | -4.05 | -3.52 | |||||||
| MAD | 6.07 | 6.06 | 5.71 | |||||||
| RMSD | 6.67 | 6.66 | 6.45 | |||||||