Density functional: PWPB95
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 | -0.01 | 0.22 | 0.15 |
| 2 | 2O | 2O_A | 2O_B | -1 | 1 | 1 | 6.047 | -0.22 | 0.18 | 0.11 |
| 3 | 3O | 3O_A | 3O_B | -1 | 1 | 1 | 2.421 | -0.11 | 0.10 | 0.14 |
| 4 | 4O | 4O_A | 4O_B | -1 | 1 | 1 | 9.967 | -0.67 | 0.09 | -0.17 |
| 5 | 1N | 1N_A | 1N_B | -1 | 1 | 1 | 2.357 | -0.23 | -0.02 | -0.05 |
| 6 | 2N | 2N_A | 2N_B | -1 | 1 | 1 | 3.021 | -0.43 | -0.08 | -0.11 |
| 7 | 3N | 3N_A | 3N_B | -1 | 1 | 1 | 1.205 | -0.23 | -0.00 | 0.04 |
| 8 | 4N | 4N_A | 4N_B | -1 | 1 | 1 | 4.177 | -0.79 | -0.10 | -0.24 |
| 9 | 1CL | 1CL_A | 1CL_B | -1 | 1 | 1 | 7.839 | 0.35 | 0.68 | 0.63 |
| 10 | 2CL | 2CL_A | 2CL_B | -1 | 1 | 1 | 10.483 | -0.31 | 0.33 | 0.28 |
| 11 | 3CL | 3CL_A | 3CL_B | -1 | 1 | 1 | 3.241 | -0.15 | 0.19 | 0.26 |
| 12 | 4CL | 4CL_A | 4CL_B | -1 | 1 | 1 | 16.296 | -1.27 | -0.28 | -0.45 |
| MD | -0.34 | 0.11 | 0.05 | |||||||
| MAD | 0.40 | 0.19 | 0.22 | |||||||
| RMSD | 0.52 | 0.26 | 0.28 | |||||||