Density functional: B1B95
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 | -0.58 | -0.03 | -0.09 |
| 2 | 2O | 2O_A | 2O_B | -1 | 1 | 1 | 6.047 | -0.84 | 0.08 | 0.03 |
| 3 | 3O | 3O_A | 3O_B | -1 | 1 | 1 | 2.421 | -0.66 | -0.14 | 0.02 |
| 4 | 4O | 4O_A | 4O_B | -1 | 1 | 1 | 9.967 | -1.60 | 0.13 | -0.25 |
| 5 | 1N | 1N_A | 1N_B | -1 | 1 | 1 | 2.357 | -0.83 | -0.35 | -0.35 |
| 6 | 2N | 2N_A | 2N_B | -1 | 1 | 1 | 3.021 | -1.09 | -0.35 | -0.30 |
| 7 | 3N | 3N_A | 3N_B | -1 | 1 | 1 | 1.205 | -0.78 | -0.22 | -0.11 |
| 8 | 4N | 4N_A | 4N_B | -1 | 1 | 1 | 4.177 | -1.75 | -0.27 | -0.39 |
| 9 | 1CL | 1CL_A | 1CL_B | -1 | 1 | 1 | 7.839 | 0.27 | 1.11 | 1.10 |
| 10 | 2CL | 2CL_A | 2CL_B | -1 | 1 | 1 | 10.483 | -0.41 | 1.22 | 1.20 |
| 11 | 3CL | 3CL_A | 3CL_B | -1 | 1 | 1 | 3.241 | -0.63 | 0.23 | 0.43 |
| 12 | 4CL | 4CL_A | 4CL_B | -1 | 1 | 1 | 16.296 | -1.78 | 0.58 | 0.35 |
| MD | -0.89 | 0.17 | 0.14 | |||||||
| MAD | 0.93 | 0.39 | 0.38 | |||||||
| RMSD | 1.06 | 0.54 | 0.53 | |||||||