Density functional: B2GPPLYP
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 | 2.98 | 2.98 | 3.14 |
2 | beo | be | o | -1 | 1 | 1 | 106.6 | 4.04 | 4.04 | 4.29 |
3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 2.00 | 2.00 | 2.84 |
4 | hf | h | f | -1 | 1 | 1 | 142.1 | -2.72 | -2.72 | -2.69 |
5 | kf | k | f | -1 | 1 | 1 | 117.5 | -2.12 | -2.07 | -1.79 |
6 | lif | li | f | -1 | 1 | 1 | 139.2 | -2.52 | -2.51 | -2.38 |
7 | lio | li | o | -1 | 1 | 1 | 82.5 | -0.59 | -0.58 | -0.38 |
8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -2.21 | -2.20 | -1.74 |
9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -7.24 | -7.23 | -5.25 |
10 | nao | na | o | -1 | 1 | 1 | 65.2 | -4.90 | -4.87 | -4.57 |
MD | -1.33 | -1.32 | -0.85 | |||||||
MAD | 3.13 | 3.12 | 2.91 | |||||||
RMSD | 3.59 | 3.58 | 3.23 |