Density functional: rPW86PBE
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 | 0.72 | 1.15 | 1.18 |
| 2 | 2O | 2O_A | 2O_B | -1 | 1 | 1 | 6.047 | 0.68 | 1.50 | 1.49 |
| 3 | 3O | 3O_A | 3O_B | -1 | 1 | 1 | 2.421 | 0.38 | 0.74 | 0.90 |
| 4 | 4O | 4O_A | 4O_B | -1 | 1 | 1 | 9.967 | 0.12 | 1.54 | 1.43 |
| 5 | 1N | 1N_A | 1N_B | -1 | 1 | 1 | 2.357 | 0.34 | 0.77 | 0.79 |
| 6 | 2N | 2N_A | 2N_B | -1 | 1 | 1 | 3.021 | 0.07 | 0.81 | 0.82 |
| 7 | 3N | 3N_A | 3N_B | -1 | 1 | 1 | 1.205 | 0.00 | 0.42 | 0.54 |
| 8 | 4N | 4N_A | 4N_B | -1 | 1 | 1 | 4.177 | -0.33 | 1.05 | 0.99 |
| 9 | 1CL | 1CL_A | 1CL_B | -1 | 1 | 1 | 7.839 | 2.71 | 3.28 | 3.40 |
| 10 | 2CL | 2CL_A | 2CL_B | -1 | 1 | 1 | 10.483 | 2.10 | 3.29 | 3.43 |
| 11 | 3CL | 3CL_A | 3CL_B | -1 | 1 | 1 | 3.241 | 0.70 | 1.22 | 1.44 |
| 12 | 4CL | 4CL_A | 4CL_B | -1 | 1 | 1 | 16.296 | 0.27 | 2.06 | 2.13 |
| MD | 0.65 | 1.49 | 1.54 | |||||||
| MAD | 0.70 | 1.49 | 1.54 | |||||||
| RMSD | 1.07 | 1.74 | 1.80 | |||||||