Density functional: TPSS1KCIS
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 | 2.15 | 2.15 | 2.68 |
| 2 | beo | be | o | -1 | 1 | 1 | 106.6 | 1.19 | 1.19 | 2.03 |
| 3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 12.29 | 12.29 | 15.50 |
| 4 | hf | h | f | -1 | 1 | 1 | 142.1 | -5.13 | -5.13 | -5.04 |
| 5 | kf | k | f | -1 | 1 | 1 | 117.5 | -2.91 | -2.77 | -1.65 |
| 6 | lif | li | f | -1 | 1 | 1 | 139.2 | -6.12 | -6.11 | -5.65 |
| 7 | lio | li | o | -1 | 1 | 1 | 82.5 | -1.72 | -1.71 | -0.96 |
| 8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -6.81 | -6.80 | -5.12 |
| 9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -4.45 | -4.44 | 3.45 |
| 10 | nao | na | o | -1 | 1 | 1 | 65.2 | -4.68 | -4.61 | -3.44 |
| MD | -1.62 | -1.59 | 0.18 | |||||||
| MAD | 4.74 | 4.72 | 4.55 | |||||||
| RMSD | 5.66 | 5.64 | 6.02 | |||||||