Density functional: HSE06
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 | 1.87 | 1.99 | 2.13 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 1.43 | 1.61 | 1.83 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 2.12 | 2.34 | 2.58 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 2.26 | 2.41 | 2.63 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -4.59 | -4.51 | -4.30 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | 0.01 | -0.03 | 0.14 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -5.73 | -5.79 | -5.67 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -1.40 | -1.38 | -1.14 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | 1.55 | 1.32 | 1.43 |
| MD | -0.28 | -0.23 | -0.04 | |||||
| MAD | 2.33 | 2.38 | 2.43 | |||||
| RMSD | 2.86 | 2.89 | 2.90 | |||||