Density functional: OLYP
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 | -1.94 | -0.47 | -0.13 |
| 2 | 2O | 2O_A | 2O_B | -1 | 1 | 1 | 6.047 | -2.12 | 0.02 | 0.41 |
| 3 | 3O | 3O_A | 3O_B | -1 | 1 | 1 | 2.421 | -1.25 | 0.05 | 0.48 |
| 4 | 4O | 4O_A | 4O_B | -1 | 1 | 1 | 9.967 | -3.92 | -0.05 | 0.26 |
| 5 | 1N | 1N_A | 1N_B | -1 | 1 | 1 | 2.357 | -1.64 | -0.34 | -0.24 |
| 6 | 2N | 2N_A | 2N_B | -1 | 1 | 1 | 3.021 | -1.94 | -0.17 | -0.01 |
| 7 | 3N | 3N_A | 3N_B | -1 | 1 | 1 | 1.205 | -1.22 | -0.05 | 0.19 |
| 8 | 4N | 4N_A | 4N_B | -1 | 1 | 1 | 4.177 | -3.63 | -0.28 | -0.13 |
| 9 | 1CL | 1CL_A | 1CL_B | -1 | 1 | 1 | 7.839 | -0.34 | 1.65 | 2.44 |
| 10 | 2CL | 2CL_A | 2CL_B | -1 | 1 | 1 | 10.483 | -0.97 | 2.55 | 3.53 |
| 11 | 3CL | 3CL_A | 3CL_B | -1 | 1 | 1 | 3.241 | -1.36 | 0.47 | 1.03 |
| 12 | 4CL | 4CL_A | 4CL_B | -1 | 1 | 1 | 16.296 | -3.57 | 1.51 | 2.32 |
| MD | -1.99 | 0.41 | 0.85 | |||||||
| MAD | 1.99 | 0.63 | 0.93 | |||||||
| RMSD | 2.27 | 1.01 | 1.46 | |||||||