Density functional: HCTH
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 | -0.85 | -0.95 | 1.07 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | -3.14 | -3.28 | -0.21 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | -2.36 | -2.45 | 0.70 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | -3.69 | -3.87 | -0.69 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -14.94 | -15.63 | -11.39 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -11.18 | -12.16 | -7.70 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -19.68 | -21.00 | -16.23 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -13.84 | -15.04 | -9.01 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -11.89 | -13.93 | -7.52 |
| MD | -9.06 | -9.81 | -5.66 | |||||
| MAD | 9.06 | 9.81 | 6.06 | |||||
| RMSD | 11.05 | 11.95 | 8.11 | |||||