Density functional: PBE1KCIS
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 | 1.61 | 1.55 | 2.06 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 1.07 | 0.98 | 1.77 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 1.70 | 1.65 | 2.46 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 1.89 | 1.77 | 2.57 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -4.79 | -5.23 | -4.16 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -0.62 | -1.26 | -0.16 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -5.95 | -6.80 | -5.62 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -1.83 | -2.61 | -1.13 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | 0.55 | -0.77 | 0.78 |
| MD | -0.71 | -1.19 | -0.16 | |||||
| MAD | 2.22 | 2.51 | 2.30 | |||||
| RMSD | 2.84 | 3.19 | 2.80 | |||||