Density functional: PBE0
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 | 0.83 | 1.22 | 1.23 |
| 2 | 2O | 2O_A | 2O_B | -1 | 1 | 1 | 6.047 | 0.58 | 1.31 | 1.29 |
| 3 | 3O | 3O_A | 3O_B | -1 | 1 | 1 | 2.421 | 0.34 | 0.68 | 0.81 |
| 4 | 4O | 4O_A | 4O_B | -1 | 1 | 1 | 9.967 | 0.15 | 1.46 | 1.30 |
| 5 | 1N | 1N_A | 1N_B | -1 | 1 | 1 | 2.357 | 0.21 | 0.60 | 0.61 |
| 6 | 2N | 2N_A | 2N_B | -1 | 1 | 1 | 3.021 | -0.04 | 0.65 | 0.63 |
| 7 | 3N | 3N_A | 3N_B | -1 | 1 | 1 | 1.205 | -0.03 | 0.35 | 0.46 |
| 8 | 4N | 4N_A | 4N_B | -1 | 1 | 1 | 4.177 | -0.39 | 0.86 | 0.78 |
| 9 | 1CL | 1CL_A | 1CL_B | -1 | 1 | 1 | 7.839 | 2.43 | 2.96 | 3.02 |
| 10 | 2CL | 2CL_A | 2CL_B | -1 | 1 | 1 | 10.483 | 2.14 | 3.22 | 3.31 |
| 11 | 3CL | 3CL_A | 3CL_B | -1 | 1 | 1 | 3.241 | 0.65 | 1.14 | 1.32 |
| 12 | 4CL | 4CL_A | 4CL_B | -1 | 1 | 1 | 16.296 | 0.89 | 2.56 | 2.53 |
| MD | 0.65 | 1.42 | 1.44 | |||||||
| MAD | 0.72 | 1.42 | 1.44 | |||||||
| RMSD | 1.04 | 1.70 | 1.72 | |||||||