Density functional: τHCTHhyb
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 | -0.25 | -0.25 | 0.15 |
2 | beo | be | o | -1 | 1 | 1 | 106.6 | 3.85 | 3.85 | 4.49 |
3 | cao | ca | o | -1 | 1 | 1 | 96.2 | 16.19 | 16.19 | 18.57 |
4 | hf | h | f | -1 | 1 | 1 | 142.1 | -3.00 | -3.00 | -2.93 |
5 | kf | k | f | -1 | 1 | 1 | 117.5 | 5.57 | 5.67 | 6.51 |
6 | lif | li | f | -1 | 1 | 1 | 139.2 | -2.04 | -2.03 | -1.68 |
7 | lio | li | o | -1 | 1 | 1 | 82.5 | 0.19 | 0.20 | 0.76 |
8 | mgo | mg | o | -1 | 1 | 1 | 62.2 | -4.76 | -4.75 | -3.50 |
9 | mgs | mg | s | -1 | 1 | 1 | 56.7 | -3.94 | -3.93 | 1.92 |
10 | nao | na | o | -1 | 1 | 1 | 65.2 | 0.69 | 0.74 | 1.61 |
MD | 1.25 | 1.27 | 2.59 | |||||||
MAD | 4.05 | 4.06 | 4.21 | |||||||
RMSD | 6.00 | 6.01 | 6.62 |