Density functional: OPBE
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 | -2.21 | -0.80 | -0.42 |
| 2 | 2O | 2O_A | 2O_B | -1 | 1 | 1 | 6.047 | -2.35 | -0.22 | 0.23 |
| 3 | 3O | 3O_A | 3O_B | -1 | 1 | 1 | 2.421 | -1.49 | -0.21 | 0.28 |
| 4 | 4O | 4O_A | 4O_B | -1 | 1 | 1 | 9.967 | -4.01 | -0.05 | 0.24 |
| 5 | 1N | 1N_A | 1N_B | -1 | 1 | 1 | 2.357 | -1.94 | -0.66 | -0.52 |
| 6 | 2N | 2N_A | 2N_B | -1 | 1 | 1 | 3.021 | -2.21 | -0.42 | -0.20 |
| 7 | 3N | 3N_A | 3N_B | -1 | 1 | 1 | 1.205 | -1.41 | -0.18 | 0.10 |
| 8 | 4N | 4N_A | 4N_B | -1 | 1 | 1 | 4.177 | -3.82 | -0.39 | -0.16 |
| 9 | 1CL | 1CL_A | 1CL_B | -1 | 1 | 1 | 7.839 | 0.40 | 2.40 | 3.12 |
| 10 | 2CL | 2CL_A | 2CL_B | -1 | 1 | 1 | 10.483 | 0.20 | 3.85 | 4.76 |
| 11 | 3CL | 3CL_A | 3CL_B | -1 | 1 | 1 | 3.241 | -1.27 | 0.55 | 1.18 |
| 12 | 4CL | 4CL_A | 4CL_B | -1 | 1 | 1 | 16.296 | -2.31 | 2.97 | 3.70 |
| MD | -1.87 | 0.57 | 1.03 | |||||||
| MAD | 1.97 | 1.06 | 1.24 | |||||||
| RMSD | 2.26 | 1.61 | 2.00 | |||||||