Density functional: X3LYP
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 | 0.43 | 0.99 | 1.00 |
| 2 | 2O | 2O_A | 2O_B | -1 | 1 | 1 | 6.047 | 0.17 | 1.13 | 1.17 |
| 3 | 3O | 3O_A | 3O_B | -1 | 1 | 1 | 2.421 | 0.01 | 0.45 | 0.80 |
| 4 | 4O | 4O_A | 4O_B | -1 | 1 | 1 | 9.967 | -0.60 | 1.18 | 0.95 |
| 5 | 1N | 1N_A | 1N_B | -1 | 1 | 1 | 2.357 | -0.08 | 0.43 | 0.47 |
| 6 | 2N | 2N_A | 2N_B | -1 | 1 | 1 | 3.021 | -0.35 | 0.47 | 0.54 |
| 7 | 3N | 3N_A | 3N_B | -1 | 1 | 1 | 1.205 | -0.30 | 0.18 | 0.45 |
| 8 | 4N | 4N_A | 4N_B | -1 | 1 | 1 | 4.177 | -1.03 | 0.63 | 0.49 |
| 9 | 1CL | 1CL_A | 1CL_B | -1 | 1 | 1 | 7.839 | 1.20 | 1.91 | 2.19 |
| 10 | 2CL | 2CL_A | 2CL_B | -1 | 1 | 1 | 10.483 | 0.51 | 1.95 | 2.36 |
| 11 | 3CL | 3CL_A | 3CL_B | -1 | 1 | 1 | 3.241 | 0.02 | 0.61 | 1.24 |
| 12 | 4CL | 4CL_A | 4CL_B | -1 | 1 | 1 | 16.296 | -1.08 | 1.07 | 1.37 |
| MD | -0.09 | 0.92 | 1.08 | |||||||
| MAD | 0.48 | 0.92 | 1.08 | |||||||
| RMSD | 0.63 | 1.07 | 1.24 | |||||||