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 | 1O | 1O_A | 1O_B | -1 | 1 | 1 | 5.370 | 1.00 | 1.32 | 1.31 |
| 2 | 2O | 2O_A | 2O_B | -1 | 1 | 1 | 6.047 | 0.72 | 1.35 | 1.34 |
| 3 | 3O | 3O_A | 3O_B | -1 | 1 | 1 | 2.421 | 0.39 | 0.62 | 0.81 |
| 4 | 4O | 4O_A | 4O_B | -1 | 1 | 1 | 9.967 | 0.33 | 1.38 | 1.29 |
| 5 | 1N | 1N_A | 1N_B | -1 | 1 | 1 | 2.357 | 0.33 | 0.65 | 0.66 |
| 6 | 2N | 2N_A | 2N_B | -1 | 1 | 1 | 3.021 | 0.06 | 0.65 | 0.68 |
| 7 | 3N | 3N_A | 3N_B | -1 | 1 | 1 | 1.205 | 0.02 | 0.30 | 0.50 |
| 8 | 4N | 4N_A | 4N_B | -1 | 1 | 1 | 4.177 | -0.26 | 0.85 | 0.78 |
| 9 | 1CL | 1CL_A | 1CL_B | -1 | 1 | 1 | 7.839 | 2.60 | 2.92 | 3.09 |
| 10 | 2CL | 2CL_A | 2CL_B | -1 | 1 | 1 | 10.483 | 2.25 | 3.04 | 3.30 |
| 11 | 3CL | 3CL_A | 3CL_B | -1 | 1 | 1 | 3.241 | 0.72 | 0.99 | 1.37 |
| 12 | 4CL | 4CL_A | 4CL_B | -1 | 1 | 1 | 16.296 | 1.00 | 2.19 | 2.48 |
| MD | 0.76 | 1.35 | 1.47 | |||||||
| MAD | 0.81 | 1.35 | 1.47 | |||||||
| RMSD | 1.13 | 1.61 | 1.73 | |||||||