Density functional: mPW1PW91
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 | 0.39 | 0.93 | 0.94 |
| 2 | 2O | 2O_A | 2O_B | -1 | 1 | 1 | 6.047 | 0.13 | 1.11 | 1.10 |
| 3 | 3O | 3O_A | 3O_B | -1 | 1 | 1 | 2.421 | -0.02 | 0.47 | 0.70 |
| 4 | 4O | 4O_A | 4O_B | -1 | 1 | 1 | 9.967 | -0.50 | 1.26 | 1.04 |
| 5 | 1N | 1N_A | 1N_B | -1 | 1 | 1 | 2.357 | -0.18 | 0.34 | 0.36 |
| 6 | 2N | 2N_A | 2N_B | -1 | 1 | 1 | 3.021 | -0.43 | 0.44 | 0.45 |
| 7 | 3N | 3N_A | 3N_B | -1 | 1 | 1 | 1.205 | -0.32 | 0.21 | 0.39 |
| 8 | 4N | 4N_A | 4N_B | -1 | 1 | 1 | 4.177 | -0.97 | 0.65 | 0.55 |
| 9 | 1CL | 1CL_A | 1CL_B | -1 | 1 | 1 | 7.839 | 1.91 | 2.69 | 2.81 |
| 10 | 2CL | 2CL_A | 2CL_B | -1 | 1 | 1 | 10.483 | 1.47 | 3.02 | 3.21 |
| 11 | 3CL | 3CL_A | 3CL_B | -1 | 1 | 1 | 3.241 | 0.26 | 1.00 | 1.34 |
| 12 | 4CL | 4CL_A | 4CL_B | -1 | 1 | 1 | 16.296 | 0.06 | 2.37 | 2.39 |
| MD | 0.15 | 1.21 | 1.27 | |||||||
| MAD | 0.55 | 1.21 | 1.27 | |||||||
| RMSD | 0.79 | 1.52 | 1.58 | |||||||