Density functional: TPSS0
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 | -2.92 | -2.92 | -2.61 |
2 | beo | be | o | -1 | 1 | 1 | 106.6 | -8.87 | -8.87 | -8.41 |
3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 2.25 | 2.25 | 3.08 |
4 | hf | h | f | -1 | 1 | 1 | 142.1 | -6.79 | -6.79 | -6.71 |
5 | kf | k | f | -1 | 1 | 1 | 117.5 | -5.49 | -5.41 | -5.17 |
6 | lif | li | f | -1 | 1 | 1 | 139.2 | -9.74 | -9.74 | -9.53 |
7 | lio | li | o | -1 | 1 | 1 | 82.5 | -5.44 | -5.43 | -5.13 |
8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -18.73 | -18.73 | -18.12 |
9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -8.12 | -8.12 | -6.50 |
10 | nao | na | o | -1 | 1 | 1 | 65.2 | -8.14 | -8.10 | -7.78 |
MD | -7.20 | -7.19 | -6.69 | |||||||
MAD | 7.65 | 7.64 | 7.30 | |||||||
RMSD | 8.81 | 8.80 | 8.41 |