Density functional: N12SX
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 | 1.86 | 2.03 |
2 | beo | be | o | -1 | 1 | 1 | 106.6 | 1.81 | 2.07 |
3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 12.39 | 12.97 |
4 | hf | h | f | -1 | 1 | 1 | 142.1 | -2.71 | -2.68 |
5 | kf | k | f | -1 | 1 | 1 | 117.5 | 3.00 | 3.23 |
6 | lif | li | f | -1 | 1 | 1 | 139.2 | -4.22 | -4.09 |
7 | lio | li | o | -1 | 1 | 1 | 82.5 | -1.55 | -1.36 |
8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -6.83 | -6.44 |
9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -0.69 | 0.53 |
10 | nao | na | o | -1 | 1 | 1 | 65.2 | -1.75 | -1.50 |
MD | 0.13 | 0.48 | |||||||
MAD | 3.68 | 3.69 | |||||||
RMSD | 4.97 | 5.07 |