Density functional: B97-1
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) | D3(BJ) | ||||
---|---|---|---|---|---|---|---|---|---|---|
1 | bef | be | f | -1 | 1 | 1 | 138.7 | -0.57 | -0.57 | -0.24 |
2 | beo | be | o | -1 | 1 | 1 | 106.6 | 2.78 | 2.79 | 3.29 |
3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 9.19 | 9.20 | 10.89 |
4 | hf | h | f | -1 | 1 | 1 | 142.1 | -4.38 | -4.38 | -4.32 |
5 | kf | k | f | -1 | 1 | 1 | 117.5 | 0.51 | 0.62 | 1.17 |
6 | lif | li | f | -1 | 1 | 1 | 139.2 | -4.43 | -4.42 | -4.15 |
7 | lio | li | o | -1 | 1 | 1 | 82.5 | -0.10 | -0.09 | 0.33 |
8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -7.88 | -7.88 | -6.94 |
9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -4.19 | -4.18 | -0.16 |
10 | nao | na | o | -1 | 1 | 1 | 65.2 | -1.63 | -1.58 | -0.97 |
MD | -1.07 | -1.05 | -0.11 | |||||||
MAD | 3.57 | 3.57 | 3.25 | |||||||
RMSD | 4.63 | 4.62 | 4.65 |