Density functional: revPBE
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 | 1.31 | 1.31 | 1.94 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 5.63 | 5.63 | 6.51 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 21.65 | 21.65 | 22.88 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -4.32 | -4.32 | -4.11 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -2.09 | -1.94 | -1.62 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -6.32 | -6.30 | -5.94 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -2.17 | -2.16 | -1.65 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | 0.10 | 0.10 | 1.12 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -4.96 | -4.94 | -2.76 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -3.59 | -3.51 | -3.04 |
| MD | 0.52 | 0.55 | 1.33 | |||||||
| MAD | 5.21 | 5.19 | 5.16 | |||||||
| RMSD | 7.79 | 7.78 | 8.03 | |||||||