Density functional: BPBE
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 | 5.37 | 5.38 | 5.87 |
2 | beo | be | o | -1 | 1 | 1 | 106.6 | 9.91 | 9.91 | 10.62 |
3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 26.99 | 26.99 | 28.25 |
4 | hf | h | f | -1 | 1 | 1 | 142.1 | -2.08 | -2.08 | -1.95 |
5 | kf | k | f | -1 | 1 | 1 | 117.5 | 0.54 | 0.68 | 1.03 |
6 | lif | li | f | -1 | 1 | 1 | 139.2 | -4.09 | -4.08 | -3.77 |
7 | lio | li | o | -1 | 1 | 1 | 82.5 | -0.45 | -0.44 | 0.02 |
8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | 2.89 | 2.90 | 3.85 |
9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -2.86 | -2.85 | -0.43 |
10 | nao | na | o | -1 | 1 | 1 | 65.2 | -2.50 | -2.43 | -1.95 |
MD | 3.37 | 3.40 | 4.15 | |||||||
MAD | 5.77 | 5.77 | 5.77 | |||||||
RMSD | 9.48 | 9.48 | 9.92 |