Density functional: PBE
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 | 0.88 | 1.27 | 1.32 |
| 2 | 2O | 2O_A | 2O_B | -1 | 1 | 1 | 6.047 | 0.87 | 1.62 | 1.64 |
| 3 | 3O | 3O_A | 3O_B | -1 | 1 | 1 | 2.421 | 0.51 | 0.84 | 1.01 |
| 4 | 4O | 4O_A | 4O_B | -1 | 1 | 1 | 9.967 | 0.53 | 1.82 | 1.77 |
| 5 | 1N | 1N_A | 1N_B | -1 | 1 | 1 | 2.357 | 0.47 | 0.86 | 0.90 |
| 6 | 2N | 2N_A | 2N_B | -1 | 1 | 1 | 3.021 | 0.18 | 0.88 | 0.88 |
| 7 | 3N | 3N_A | 3N_B | -1 | 1 | 1 | 1.205 | 0.12 | 0.49 | 0.62 |
| 8 | 4N | 4N_A | 4N_B | -1 | 1 | 1 | 4.177 | -0.12 | 1.15 | 1.11 |
| 9 | 1CL | 1CL_A | 1CL_B | -1 | 1 | 1 | 7.839 | 3.62 | 4.11 | 4.27 |
| 10 | 2CL | 2CL_A | 2CL_B | -1 | 1 | 1 | 10.483 | 3.27 | 4.33 | 4.51 |
| 11 | 3CL | 3CL_A | 3CL_B | -1 | 1 | 1 | 3.241 | 0.96 | 1.41 | 1.64 |
| 12 | 4CL | 4CL_A | 4CL_B | -1 | 1 | 1 | 16.296 | 1.50 | 3.10 | 3.22 |
| MD | 1.07 | 1.82 | 1.91 | |||||||
| MAD | 1.09 | 1.82 | 1.91 | |||||||
| RMSD | 1.56 | 2.21 | 2.30 | |||||||