Density functional: M06
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 | -0.12 | -0.12 |
2 | beo | be | o | -1 | 1 | 1 | 106.6 | 2.98 | 2.98 |
3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 5.45 | 5.45 |
4 | hf | h | f | -1 | 1 | 1 | 142.1 | -1.51 | -1.51 |
5 | kf | k | f | -1 | 1 | 1 | 117.5 | 4.94 | 4.94 |
6 | lif | li | f | -1 | 1 | 1 | 139.2 | -1.88 | -1.88 |
7 | lio | li | o | -1 | 1 | 1 | 82.5 | 1.28 | 1.28 |
8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -9.99 | -9.99 |
9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -4.45 | -4.45 |
10 | nao | na | o | -1 | 1 | 1 | 65.2 | 1.84 | 1.84 |
MD | -0.15 | -0.14 | |||||||
MAD | 3.44 | 3.44 | |||||||
RMSD | 4.40 | 4.40 |