Density functional: RPBE
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 | -1.48 | -1.53 | 0.32 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | -3.64 | -3.71 | -0.90 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | -3.58 | -3.61 | -0.71 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | -5.13 | -5.26 | -2.33 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -16.66 | -17.18 | -13.38 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -13.11 | -13.88 | -9.95 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -22.11 | -23.21 | -19.01 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -17.10 | -18.10 | -12.69 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -14.97 | -16.66 | -11.10 |
| MD | -10.86 | -11.46 | -7.75 | |||||
| MAD | 10.86 | 11.46 | 7.82 | |||||
| RMSD | 12.95 | 13.70 | 10.17 | |||||