Density functional: B1P86
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 | 0.49 | 0.49 | 0.71 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | -2.08 | -2.08 | -1.76 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 5.47 | 5.47 | 6.07 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -2.86 | -2.86 | -2.80 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -4.74 | -4.67 | -4.51 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -7.39 | -7.38 | -7.24 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -2.58 | -2.57 | -2.36 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -14.34 | -14.34 | -13.90 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -8.67 | -8.67 | -7.52 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -6.20 | -6.16 | -5.94 |
| MD | -4.29 | -4.28 | -3.93 | |||||||
| MAD | 5.48 | 5.47 | 5.28 | |||||||
| RMSD | 6.68 | 6.66 | 6.42 | |||||||