Density functional: B3LYP
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 | 0.06 | 0.68 | 0.76 |
| 2 | 2O | 2O_A | 2O_B | -1 | 1 | 1 | 6.047 | -0.21 | 0.91 | 0.97 |
| 3 | 3O | 3O_A | 3O_B | -1 | 1 | 1 | 2.421 | -0.28 | 0.27 | 0.56 |
| 4 | 4O | 4O_A | 4O_B | -1 | 1 | 1 | 9.967 | -1.13 | 0.88 | 0.75 |
| 5 | 1N | 1N_A | 1N_B | -1 | 1 | 1 | 2.357 | -0.38 | 0.21 | 0.27 |
| 6 | 2N | 2N_A | 2N_B | -1 | 1 | 1 | 3.021 | -0.66 | 0.32 | 0.37 |
| 7 | 3N | 3N_A | 3N_B | -1 | 1 | 1 | 1.205 | -0.56 | 0.05 | 0.25 |
| 8 | 4N | 4N_A | 4N_B | -1 | 1 | 1 | 4.177 | -1.47 | 0.37 | 0.34 |
| 9 | 1CL | 1CL_A | 1CL_B | -1 | 1 | 1 | 7.839 | 0.79 | 1.68 | 1.89 |
| 10 | 2CL | 2CL_A | 2CL_B | -1 | 1 | 1 | 10.483 | 0.13 | 1.92 | 2.20 |
| 11 | 3CL | 3CL_A | 3CL_B | -1 | 1 | 1 | 3.241 | -0.31 | 0.54 | 0.92 |
| 12 | 4CL | 4CL_A | 4CL_B | -1 | 1 | 1 | 16.296 | -1.52 | 1.13 | 1.26 |
| MD | -0.46 | 0.75 | 0.88 | |||||||
| MAD | 0.62 | 0.75 | 0.88 | |||||||
| RMSD | 0.79 | 0.94 | 1.07 | |||||||