Density functional: HISS
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 | 3.87 | 3.87 | 4.03 |
2 | beo | be | o | -1 | 1 | 1 | 106.6 | -3.72 | -3.72 | -3.46 |
3 | cao | ca | o | -1 | 1 | 1 | 96.2 | -0.34 | -0.34 | 0.66 |
4 | hf | h | f | -1 | 1 | 1 | 142.1 | -5.18 | -5.18 | -5.15 |
5 | kf | k | f | -1 | 1 | 1 | 117.5 | -3.61 | -3.56 | -3.21 |
6 | lif | li | f | -1 | 1 | 1 | 139.2 | -6.34 | -6.34 | -6.20 |
7 | lio | li | o | -1 | 1 | 1 | 82.5 | -2.66 | -2.66 | -2.43 |
8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -18.70 | -18.69 | -18.18 |
9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -10.06 | -10.05 | -7.54 |
10 | nao | na | o | -1 | 1 | 1 | 65.2 | -6.72 | -6.70 | -6.33 |
MD | -5.35 | -5.34 | -4.78 | |||||||
MAD | 6.12 | 6.11 | 5.72 | |||||||
RMSD | 7.82 | 7.82 | 7.33 |