Density functional: HCTH
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 | 0.90 | 0.90 | 2.89 |
2 | beo | be | o | -1 | 1 | 1 | 106.6 | 4.57 | 4.57 | 7.69 |
3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 21.57 | 21.57 | 32.80 |
4 | hf | h | f | -1 | 1 | 1 | 142.1 | 0.87 | 0.87 | 1.18 |
5 | kf | k | f | -1 | 1 | 1 | 117.5 | 8.18 | 8.36 | 11.96 |
6 | lif | li | f | -1 | 1 | 1 | 139.2 | 1.86 | 1.88 | 3.59 |
7 | lio | li | o | -1 | 1 | 1 | 82.5 | -0.03 | -0.01 | 2.71 |
8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -1.14 | -1.14 | 4.85 |
9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -7.50 | -7.48 | 16.88 |
10 | nao | na | o | -1 | 1 | 1 | 65.2 | 1.93 | 2.01 | 6.06 |
MD | 3.12 | 3.15 | 9.06 | |||||||
MAD | 4.85 | 4.88 | 9.06 | |||||||
RMSD | 7.87 | 7.89 | 12.86 |