Density functional: MPWKCIS1K
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 | -1.47 | -1.47 | -1.06 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | -7.02 | -7.02 | -6.39 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | -6.04 | -6.04 | -4.01 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -5.23 | -5.23 | -5.16 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -8.67 | -8.56 | -7.87 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -9.96 | -9.95 | -9.63 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -4.44 | -4.43 | -3.91 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -22.79 | -22.79 | -21.64 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -10.87 | -10.86 | -6.11 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -9.20 | -9.15 | -8.40 |
| MD | -8.57 | -8.55 | -7.42 | |||||||
| MAD | 8.57 | 8.55 | 7.42 | |||||||
| RMSD | 10.16 | 10.14 | 9.11 | |||||||