Density functional: PBEhPBE
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 | 7.68 | 7.69 | 7.94 |
2 | beo | be | o | -1 | 1 | 1 | 106.6 | 13.49 | 13.49 | 13.90 |
3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 26.67 | 26.67 | 28.19 |
4 | hf | h | f | -1 | 1 | 1 | 142.1 | -1.01 | -1.01 | -0.97 |
5 | kf | k | f | -1 | 1 | 1 | 117.5 | 2.48 | 2.57 | 3.09 |
6 | lif | li | f | -1 | 1 | 1 | 139.2 | -0.88 | -0.88 | -0.66 |
7 | lio | li | o | -1 | 1 | 1 | 82.5 | 2.86 | 2.87 | 3.22 |
8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | 6.15 | 6.15 | 6.95 |
9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -1.34 | -1.33 | 2.45 |
10 | nao | na | o | -1 | 1 | 1 | 65.2 | 0.30 | 0.34 | 0.89 |
MD | 5.64 | 5.66 | 6.50 | |||||||
MAD | 6.29 | 6.30 | 6.83 | |||||||
RMSD | 10.04 | 10.04 | 10.62 |