Density functional: HSE03
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 | 3.51 | 3.51 | 3.73 |
2 | beo | be | o | -1 | 1 | 1 | 106.6 | 0.67 | 0.67 | 1.01 |
3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 8.95 | 8.95 | 10.23 |
4 | hf | h | f | -1 | 1 | 1 | 142.1 | -5.52 | -5.52 | -5.48 |
5 | kf | k | f | -1 | 1 | 1 | 117.5 | -2.29 | -2.23 | -1.78 |
6 | lif | li | f | -1 | 1 | 1 | 139.2 | -5.65 | -5.64 | -5.46 |
7 | lio | li | o | -1 | 1 | 1 | 82.5 | -0.92 | -0.91 | -0.62 |
8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -11.47 | -11.46 | -10.78 |
9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -6.37 | -6.36 | -3.18 |
10 | nao | na | o | -1 | 1 | 1 | 65.2 | -4.81 | -4.78 | -4.31 |
MD | -2.39 | -2.38 | -1.66 | |||||||
MAD | 5.01 | 5.00 | 4.66 | |||||||
RMSD | 5.97 | 5.96 | 5.73 |