Density functional: τHCTH
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 | -2.38 | -2.38 | -1.43 |
2 | beo | be | o | -1 | 1 | 1 | 106.6 | 4.17 | 4.18 | 5.67 |
3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 26.08 | 26.08 | 32.03 |
4 | hf | h | f | -1 | 1 | 1 | 142.1 | 0.29 | 0.29 | 0.43 |
5 | kf | k | f | -1 | 1 | 1 | 117.5 | 12.23 | 12.35 | 14.51 |
6 | lif | li | f | -1 | 1 | 1 | 139.2 | 2.02 | 2.03 | 2.87 |
7 | lio | li | o | -1 | 1 | 1 | 82.5 | 0.47 | 0.48 | 1.84 |
8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -0.19 | -0.18 | 2.88 |
9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -4.56 | -4.54 | 9.98 |
10 | nao | na | o | -1 | 1 | 1 | 65.2 | 4.60 | 4.66 | 6.86 |
MD | 4.27 | 4.30 | 7.56 | |||||||
MAD | 5.70 | 5.72 | 7.85 | |||||||
RMSD | 9.48 | 9.50 | 11.99 |