Density functional: B3PW91
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 | -0.16 | 0.56 | 0.57 |
| 2 | 2O | 2O_A | 2O_B | -1 | 1 | 1 | 6.047 | -0.40 | 0.89 | 0.87 |
| 3 | 3O | 3O_A | 3O_B | -1 | 1 | 1 | 2.421 | -0.47 | 0.16 | 0.43 |
| 4 | 4O | 4O_A | 4O_B | -1 | 1 | 1 | 9.967 | -1.22 | 1.07 | 0.78 |
| 5 | 1N | 1N_A | 1N_B | -1 | 1 | 1 | 2.357 | -0.63 | 0.04 | 0.07 |
| 6 | 2N | 2N_A | 2N_B | -1 | 1 | 1 | 3.021 | -0.89 | 0.21 | 0.23 |
| 7 | 3N | 3N_A | 3N_B | -1 | 1 | 1 | 1.205 | -0.72 | -0.02 | 0.17 |
| 8 | 4N | 4N_A | 4N_B | -1 | 1 | 1 | 4.177 | -1.63 | 0.47 | 0.33 |
| 9 | 1CL | 1CL_A | 1CL_B | -1 | 1 | 1 | 7.839 | 1.36 | 2.36 | 2.52 |
| 10 | 2CL | 2CL_A | 2CL_B | -1 | 1 | 1 | 10.483 | 0.93 | 2.99 | 3.16 |
| 11 | 3CL | 3CL_A | 3CL_B | -1 | 1 | 1 | 3.241 | -0.21 | 0.73 | 1.11 |
| 12 | 4CL | 4CL_A | 4CL_B | -1 | 1 | 1 | 16.296 | -0.68 | 2.30 | 2.31 |
| MD | -0.39 | 0.98 | 1.04 | |||||||
| MAD | 0.78 | 0.98 | 1.04 | |||||||
| RMSD | 0.89 | 1.38 | 1.44 | |||||||