Density functional: revTPSS0
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 | -4.55 | -4.55 | -4.31 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | -11.94 | -11.94 | -11.59 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | -1.15 | -1.15 | -0.24 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -8.01 | -8.01 | -7.96 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -5.86 | -5.79 | -5.50 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -10.35 | -10.34 | -10.17 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -6.82 | -6.82 | -6.55 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -20.89 | -20.89 | -20.31 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -8.98 | -8.97 | -7.00 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -9.53 | -9.50 | -9.16 |
| MD | -8.81 | -8.80 | -8.28 | |||||||
| MAD | 8.81 | 8.80 | 8.28 | |||||||
| RMSD | 10.12 | 10.11 | 9.69 | |||||||