Density functional: MN15
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(BJ) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | bef | be | f | -1 | 1 | 1 | 138.7 | 0.81 | 0.81 |
2 | beo | be | o | -1 | 1 | 1 | 106.6 | 3.09 | 3.09 |
3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 0.07 | 0.07 |
4 | hf | h | f | -1 | 1 | 1 | 142.1 | -1.62 | -1.62 |
5 | kf | k | f | -1 | 1 | 1 | 117.5 | 0.70 | 0.70 |
6 | lif | li | f | -1 | 1 | 1 | 139.2 | 0.07 | 0.07 |
7 | lio | li | o | -1 | 1 | 1 | 82.5 | 4.01 | 4.01 |
8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -10.65 | -10.65 |
9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -6.36 | -6.36 |
10 | nao | na | o | -1 | 1 | 1 | 65.2 | -1.46 | -1.46 |
MD | -1.13 | -1.13 | |||||||
MAD | 2.88 | 2.88 | |||||||
RMSD | 4.31 | 4.31 |