Density functional: TPSSh
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 | 0.72 | 1.06 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | -0.09 | -0.01 | 0.51 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | -0.03 | 0.10 | 0.64 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | -0.35 | -0.32 | 0.20 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -9.27 | -9.49 | -8.83 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -5.03 | -5.44 | -4.80 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -11.96 | -12.52 | -11.87 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -7.57 | -8.04 | -7.16 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -4.59 | -5.55 | -4.73 |
| MD | -4.25 | -4.51 | -3.89 | |||||
| MAD | 4.40 | 4.69 | 4.42 | |||||
| RMSD | 6.09 | 6.43 | 5.94 | |||||