Density functional: B98
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 | 22 | 22A | 22B | 1 | -1 | -1 | -34.43 | -0.89 | -1.00 | -1.87 |
2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -0.47 | -0.91 | -1.84 |
3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 0.20 | -0.51 | -1.51 |
4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -0.87 | -1.29 | -3.70 |
5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | 0.52 | -0.83 | -4.46 |
6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 2.34 | 0.41 | -3.09 |
MD | 0.14 | -0.69 | -2.75 | |||||||
MAD | 0.88 | 0.83 | 2.75 | |||||||
RMSD | 1.12 | 0.88 | 2.95 |