Density functional: PBE1KCIS
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 | 2.97 | 2.97 | 3.33 |
2 | beo | be | o | -1 | 1 | 1 | 106.6 | 4.30 | 4.31 | 4.86 |
3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 8.21 | 8.21 | 10.20 |
4 | hf | h | f | -1 | 1 | 1 | 142.1 | -1.09 | -1.09 | -1.03 |
5 | kf | k | f | -1 | 1 | 1 | 117.5 | -3.67 | -3.56 | -2.89 |
6 | lif | li | f | -1 | 1 | 1 | 139.2 | -4.51 | -4.50 | -4.21 |
7 | lio | li | o | -1 | 1 | 1 | 82.5 | 0.28 | 0.29 | 0.77 |
8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -8.32 | -8.32 | -7.25 |
9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -6.33 | -6.32 | -1.48 |
10 | nao | na | o | -1 | 1 | 1 | 65.2 | -4.29 | -4.24 | -3.52 |
MD | -1.25 | -1.22 | -0.12 | |||||||
MAD | 4.40 | 4.38 | 3.95 | |||||||
RMSD | 5.08 | 5.06 | 4.83 |