Density functional: DSD-PBEB95
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 | -0.49 | -0.34 |
2 | beo | be | o | -1 | 1 | 1 | 106.6 | 0.25 | 0.48 |
3 | cao | ca | o | -1 | 1 | 1 | 96.2 | -0.54 | 0.08 |
4 | hf | h | f | -1 | 1 | 1 | 142.1 | -2.95 | -2.92 |
5 | kf | k | f | -1 | 1 | 1 | 117.5 | -3.23 | -2.99 |
6 | lif | li | f | -1 | 1 | 1 | 139.2 | -5.29 | -5.17 |
7 | lio | li | o | -1 | 1 | 1 | 82.5 | -3.32 | -3.14 |
8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -3.89 | -3.51 |
9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -6.26 | -4.90 |
10 | nao | na | o | -1 | 1 | 1 | 65.2 | -6.38 | -6.13 |
MD | -3.21 | -2.85 | |||||||
MAD | 3.26 | 2.97 | |||||||
RMSD | 3.92 | 3.58 |