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 | 1 | 2 | -1 | 1 | 37.40 | -0.88 | -0.93 | 0.20 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | -3.05 | -3.11 | -1.39 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | -2.23 | -2.25 | -0.47 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | -3.75 | -3.87 | -2.08 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -14.65 | -15.15 | -12.86 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -10.71 | -11.46 | -9.12 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -19.23 | -20.26 | -17.83 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -13.65 | -14.58 | -11.40 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -11.30 | -12.91 | -9.72 |
| MD | -8.83 | -9.39 | -7.18 | |||||
| MAD | 8.83 | 9.39 | 7.23 | |||||
| RMSD | 10.76 | 11.46 | 9.41 | |||||