Density functional: MPW1KCIS
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 | 0.19 | 0.84 | 0.91 |
| 2 | 2O | 2O_A | 2O_B | -1 | 1 | 1 | 6.047 | 0.01 | 1.09 | 1.17 |
| 3 | 3O | 3O_A | 3O_B | -1 | 1 | 1 | 2.421 | -0.09 | 0.53 | 0.88 |
| 4 | 4O | 4O_A | 4O_B | -1 | 1 | 1 | 9.967 | -0.76 | 1.27 | 1.05 |
| 5 | 1N | 1N_A | 1N_B | -1 | 1 | 1 | 2.357 | -0.18 | 0.37 | 0.45 |
| 6 | 2N | 2N_A | 2N_B | -1 | 1 | 1 | 3.021 | -0.43 | 0.42 | 0.54 |
| 7 | 3N | 3N_A | 3N_B | -1 | 1 | 1 | 1.205 | -0.32 | 0.34 | 0.52 |
| 8 | 4N | 4N_A | 4N_B | -1 | 1 | 1 | 4.177 | -1.11 | 0.60 | 0.58 |
| 9 | 1CL | 1CL_A | 1CL_B | -1 | 1 | 1 | 7.839 | 1.84 | 2.86 | 3.11 |
| 10 | 2CL | 2CL_A | 2CL_B | -1 | 1 | 1 | 10.483 | 1.56 | 3.52 | 3.81 |
| 11 | 3CL | 3CL_A | 3CL_B | -1 | 1 | 1 | 3.241 | 0.14 | 1.18 | 1.59 |
| 12 | 4CL | 4CL_A | 4CL_B | -1 | 1 | 1 | 16.296 | -0.15 | 2.65 | 2.75 |
| MD | 0.06 | 1.31 | 1.45 | |||||||
| MAD | 0.57 | 1.31 | 1.45 | |||||||
| RMSD | 0.82 | 1.67 | 1.81 | |||||||