Density functional: mPWLYP
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 | 0.53 | 1.00 | 1.02 |
| 2 | 2O | 2O_A | 2O_B | -1 | 1 | 1 | 6.047 | 0.47 | 1.36 | 1.35 |
| 3 | 3O | 3O_A | 3O_B | -1 | 1 | 1 | 2.421 | 0.25 | 0.66 | 0.83 |
| 4 | 4O | 4O_A | 4O_B | -1 | 1 | 1 | 9.967 | -0.28 | 1.27 | 1.13 |
| 5 | 1N | 1N_A | 1N_B | -1 | 1 | 1 | 2.357 | 0.23 | 0.70 | 0.72 |
| 6 | 2N | 2N_A | 2N_B | -1 | 1 | 1 | 3.021 | -0.08 | 0.72 | 0.74 |
| 7 | 3N | 3N_A | 3N_B | -1 | 1 | 1 | 1.205 | -0.10 | 0.36 | 0.50 |
| 8 | 4N | 4N_A | 4N_B | -1 | 1 | 1 | 4.177 | -0.77 | 0.71 | 0.66 |
| 9 | 1CL | 1CL_A | 1CL_B | -1 | 1 | 1 | 7.839 | 2.20 | 2.84 | 2.93 |
| 10 | 2CL | 2CL_A | 2CL_B | -1 | 1 | 1 | 10.483 | 1.40 | 2.73 | 2.86 |
| 11 | 3CL | 3CL_A | 3CL_B | -1 | 1 | 1 | 3.241 | 0.31 | 0.91 | 1.13 |
| 12 | 4CL | 4CL_A | 4CL_B | -1 | 1 | 1 | 16.296 | -0.65 | 1.33 | 1.37 |
| MD | 0.29 | 1.21 | 1.27 | |||||||
| MAD | 0.61 | 1.21 | 1.27 | |||||||
| RMSD | 0.85 | 1.43 | 1.49 | |||||||