Density functional: TPSS
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 | -0.69 | -0.62 | -0.28 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | -2.34 | -2.23 | -1.72 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | -2.32 | -2.16 | -1.62 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | -3.51 | -3.45 | -2.92 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -14.55 | -14.73 | -14.07 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -10.65 | -11.03 | -10.38 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -19.27 | -19.79 | -19.14 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -14.24 | -14.66 | -13.77 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -11.62 | -12.55 | -11.71 |
| MD | -8.80 | -9.02 | -8.40 | |||||
| MAD | 8.80 | 9.02 | 8.40 | |||||
| RMSD | 10.84 | 11.18 | 10.61 | |||||