Density functional: DSD-PBEP86
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 | 1.34 | 1.52 |
2 | beo | be | o | -1 | 1 | 1 | 106.6 | 2.05 | 2.32 |
3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 0.40 | 1.14 |
4 | hf | h | f | -1 | 1 | 1 | 142.1 | -2.72 | -2.69 |
5 | kf | k | f | -1 | 1 | 1 | 117.5 | -3.22 | -2.95 |
6 | lif | li | f | -1 | 1 | 1 | 139.2 | -4.63 | -4.49 |
7 | lio | li | o | -1 | 1 | 1 | 82.5 | -2.90 | -2.68 |
8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -1.34 | -0.89 |
9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -7.05 | -5.51 |
10 | nao | na | o | -1 | 1 | 1 | 65.2 | -6.20 | -5.91 |
MD | -2.43 | -2.01 | |||||||
MAD | 3.19 | 3.01 | |||||||
RMSD | 3.79 | 3.44 |