Density functional: B1LYP
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 | -0.04 | 0.59 | 0.64 |
| 2 | 2O | 2O_A | 2O_B | -1 | 1 | 1 | 6.047 | -0.34 | 0.76 | 0.83 |
| 3 | 3O | 3O_A | 3O_B | -1 | 1 | 1 | 2.421 | -0.33 | 0.25 | 0.63 |
| 4 | 4O | 4O_A | 4O_B | -1 | 1 | 1 | 9.967 | -1.33 | 0.70 | 0.48 |
| 5 | 1N | 1N_A | 1N_B | -1 | 1 | 1 | 2.357 | -0.45 | 0.13 | 0.19 |
| 6 | 2N | 2N_A | 2N_B | -1 | 1 | 1 | 3.021 | -0.74 | 0.20 | 0.29 |
| 7 | 3N | 3N_A | 3N_B | -1 | 1 | 1 | 1.205 | -0.59 | 0.03 | 0.31 |
| 8 | 4N | 4N_A | 4N_B | -1 | 1 | 1 | 4.177 | -1.60 | 0.19 | 0.16 |
| 9 | 1CL | 1CL_A | 1CL_B | -1 | 1 | 1 | 7.839 | 0.46 | 1.41 | 1.66 |
| 10 | 2CL | 2CL_A | 2CL_B | -1 | 1 | 1 | 10.483 | -0.39 | 1.44 | 1.86 |
| 11 | 3CL | 3CL_A | 3CL_B | -1 | 1 | 1 | 3.241 | -0.41 | 0.51 | 1.09 |
| 12 | 4CL | 4CL_A | 4CL_B | -1 | 1 | 1 | 16.296 | -2.04 | 0.68 | 0.88 |
| MD | -0.65 | 0.57 | 0.75 | |||||||
| MAD | 0.73 | 0.57 | 0.75 | |||||||
| RMSD | 0.93 | 0.73 | 0.92 | |||||||