Density functional: HSE03
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 | 1.99 | 2.00 | 2.32 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 1.63 | 1.65 | 2.13 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 2.33 | 2.38 | 2.89 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 2.53 | 2.52 | 3.00 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -4.14 | -4.32 | -3.74 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | 0.49 | 0.19 | 0.73 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -5.06 | -5.45 | -4.93 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -0.77 | -1.11 | -0.37 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | 2.24 | 1.59 | 2.21 |
| MD | 0.14 | -0.06 | 0.47 | |||||
| MAD | 2.35 | 2.36 | 2.48 | |||||
| RMSD | 2.73 | 2.81 | 2.81 | |||||