Density functional: DSD-BLYP
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 | 2.98 | 2.98 | 3.17 |
2 | beo | be | o | -1 | 1 | 1 | 106.6 | 4.92 | 4.92 | 5.21 |
3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 2.65 | 2.65 | 3.62 |
4 | hf | h | f | -1 | 1 | 1 | 142.1 | -2.32 | -2.32 | -2.29 |
5 | kf | k | f | -1 | 1 | 1 | 117.5 | -1.64 | -1.59 | -1.26 |
6 | lif | li | f | -1 | 1 | 1 | 139.2 | -2.17 | -2.17 | -2.01 |
7 | lio | li | o | -1 | 1 | 1 | 82.5 | -0.70 | -0.69 | -0.45 |
8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | 0.47 | 0.47 | 1.01 |
9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -6.70 | -6.70 | -4.41 |
10 | nao | na | o | -1 | 1 | 1 | 65.2 | -4.69 | -4.67 | -4.31 |
MD | -0.72 | -0.71 | -0.17 | |||||||
MAD | 2.92 | 2.92 | 2.78 | |||||||
RMSD | 3.47 | 3.47 | 3.17 |