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 | 1 | 2 | -1 | 1 | 37.40 | 0.68 | 0.66 | 1.19 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | -0.37 | -0.41 | 0.41 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 0.32 | 0.32 | 1.17 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | -0.11 | -0.18 | 0.65 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -7.91 | -8.24 | -7.19 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -3.63 | -4.12 | -3.09 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -10.17 | -10.81 | -9.78 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -5.95 | -6.53 | -5.14 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -3.44 | -4.44 | -3.15 |
| MD | -3.40 | -3.75 | -2.77 | |||||
| MAD | 3.62 | 3.97 | 3.53 | |||||
| RMSD | 5.02 | 5.43 | 4.68 | |||||