Density functional: B1B95
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 | 1.09 | 1.09 | 1.40 |
2 | beo | be | o | -1 | 1 | 1 | 106.6 | 0.37 | 0.37 | 0.83 |
3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 8.85 | 8.86 | 10.05 |
4 | hf | h | f | -1 | 1 | 1 | 142.1 | -2.42 | -2.42 | -2.36 |
5 | kf | k | f | -1 | 1 | 1 | 117.5 | -2.56 | -2.44 | -2.09 |
6 | lif | li | f | -1 | 1 | 1 | 139.2 | -6.13 | -6.12 | -5.90 |
7 | lio | li | o | -1 | 1 | 1 | 82.5 | -3.43 | -3.42 | -3.07 |
8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -9.98 | -9.98 | -9.22 |
9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -5.46 | -5.45 | -2.88 |
10 | nao | na | o | -1 | 1 | 1 | 65.2 | -6.17 | -6.11 | -5.68 |
MD | -2.58 | -2.56 | -1.89 | |||||||
MAD | 4.65 | 4.63 | 4.35 | |||||||
RMSD | 5.56 | 5.54 | 5.32 |