Density functional: MPW2PLYP
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 | 2.63 | 2.63 | 2.74 |
2 | beo | be | o | -1 | 1 | 1 | 106.6 | 3.85 | 3.85 | 4.00 |
3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 2.66 | 2.66 | 2.91 |
4 | hf | h | f | -1 | 1 | 1 | 142.1 | -3.10 | -3.10 | -3.07 |
5 | kf | k | f | -1 | 1 | 1 | 117.5 | -2.38 | -2.33 | -2.28 |
6 | lif | li | f | -1 | 1 | 1 | 139.2 | -2.43 | -2.43 | -2.37 |
7 | lio | li | o | -1 | 1 | 1 | 82.5 | 0.44 | 0.45 | 0.54 |
8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -3.46 | -3.46 | -3.27 |
9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -7.60 | -7.60 | -7.11 |
10 | nao | na | o | -1 | 1 | 1 | 65.2 | -4.13 | -4.11 | -4.02 |
MD | -1.35 | -1.34 | -1.19 | |||||||
MAD | 3.27 | 3.26 | 3.23 | |||||||
RMSD | 3.70 | 3.70 | 3.60 |