Density functional: PBE0
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 | 1.76 | 1.80 | 2.05 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 1.92 | 1.99 | 2.38 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 2.09 | 2.20 | 2.60 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 2.64 | 2.67 | 3.07 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -3.03 | -3.17 | -2.69 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | 1.22 | 0.94 | 1.41 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -3.56 | -3.93 | -3.45 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | 0.15 | -0.17 | 0.49 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | 3.05 | 2.38 | 2.99 |
| MD | 0.69 | 0.52 | 0.98 | |||||
| MAD | 2.16 | 2.14 | 2.35 | |||||
| RMSD | 2.38 | 2.39 | 2.50 | |||||