Density functional: PBEh1PBE
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 | 0.96 | 1.34 | 1.29 |
| 2 | 2O | 2O_A | 2O_B | -1 | 1 | 1 | 6.047 | 0.68 | 1.37 | 1.32 |
| 3 | 3O | 3O_A | 3O_B | -1 | 1 | 1 | 2.421 | 0.35 | 0.69 | 0.92 |
| 4 | 4O | 4O_A | 4O_B | -1 | 1 | 1 | 9.967 | 0.28 | 1.55 | 1.25 |
| 5 | 1N | 1N_A | 1N_B | -1 | 1 | 1 | 2.357 | 0.28 | 0.65 | 0.63 |
| 6 | 2N | 2N_A | 2N_B | -1 | 1 | 1 | 3.021 | 0.02 | 0.65 | 0.64 |
| 7 | 3N | 3N_A | 3N_B | -1 | 1 | 1 | 1.205 | -0.02 | 0.36 | 0.57 |
| 8 | 4N | 4N_A | 4N_B | -1 | 1 | 1 | 4.177 | -0.31 | 0.86 | 0.71 |
| 9 | 1CL | 1CL_A | 1CL_B | -1 | 1 | 1 | 7.839 | 2.51 | 3.06 | 3.15 |
| 10 | 2CL | 2CL_A | 2CL_B | -1 | 1 | 1 | 10.483 | 2.15 | 3.21 | 3.45 |
| 11 | 3CL | 3CL_A | 3CL_B | -1 | 1 | 1 | 3.241 | 0.65 | 1.18 | 1.65 |
| 12 | 4CL | 4CL_A | 4CL_B | -1 | 1 | 1 | 16.296 | 0.92 | 2.56 | 2.63 |
| MD | 0.71 | 1.46 | 1.52 | |||||||
| MAD | 0.76 | 1.46 | 1.52 | |||||||
| RMSD | 1.08 | 1.73 | 1.80 | |||||||