Density functional: N12
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) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | bef | be | f | -1 | 1 | 1 | 138.7 | 8.11 | 8.12 |
2 | beo | be | o | -1 | 1 | 1 | 106.6 | 1.99 | 1.99 |
3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 20.96 | 20.96 |
4 | hf | h | f | -1 | 1 | 1 | 142.1 | 0.69 | 0.69 |
5 | kf | k | f | -1 | 1 | 1 | 117.5 | -3.61 | -3.45 |
6 | lif | li | f | -1 | 1 | 1 | 139.2 | -6.14 | -6.13 |
7 | lio | li | o | -1 | 1 | 1 | 82.5 | -9.82 | -9.81 |
8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -2.59 | -2.59 |
9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | 3.23 | 3.24 |
10 | nao | na | o | -1 | 1 | 1 | 65.2 | -11.35 | -11.28 |
MD | 0.14 | 0.17 | |||||||
MAD | 6.85 | 6.83 | |||||||
RMSD | 8.96 | 8.94 |