Density functional: B2PLYP
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 | 3.00 | 3.01 | 3.20 |
2 | beo | be | o | -1 | 1 | 1 | 106.6 | 5.80 | 5.80 | 6.09 |
3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 5.92 | 5.92 | 6.53 |
4 | hf | h | f | -1 | 1 | 1 | 142.1 | -2.42 | -2.42 | -2.37 |
5 | kf | k | f | -1 | 1 | 1 | 117.5 | -1.59 | -1.52 | -1.35 |
6 | lif | li | f | -1 | 1 | 1 | 139.2 | -1.92 | -1.91 | -1.78 |
7 | lio | li | o | -1 | 1 | 1 | 82.5 | 0.55 | 0.55 | 0.75 |
8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | 0.16 | 0.16 | 0.58 |
9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -6.76 | -6.75 | -5.53 |
10 | nao | na | o | -1 | 1 | 1 | 65.2 | -3.82 | -3.79 | -3.57 |
MD | -0.11 | -0.10 | 0.25 | |||||||
MAD | 3.19 | 3.18 | 3.17 | |||||||
RMSD | 3.88 | 3.87 | 3.80 |