Density functional: M11L
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 | -8.57 | -8.57 |
2 | beo | be | o | -1 | 1 | 1 | 106.6 | -4.21 | -4.21 |
3 | cao | ca | o | -1 | 1 | 1 | 96.2 | -4.72 | -4.72 |
4 | hf | h | f | -1 | 1 | 1 | 142.1 | -5.88 | -5.88 |
5 | kf | k | f | -1 | 1 | 1 | 117.5 | -16.90 | -16.83 |
6 | lif | li | f | -1 | 1 | 1 | 139.2 | -22.77 | -22.77 |
7 | lio | li | o | -1 | 1 | 1 | 82.5 | -12.30 | -12.30 |
8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -18.86 | -18.85 |
9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -2.97 | -2.97 |
10 | nao | na | o | -1 | 1 | 1 | 65.2 | -10.78 | -10.74 |
MD | -10.80 | -10.78 | |||||||
MAD | 10.80 | 10.78 | |||||||
RMSD | 12.59 | 12.57 |