Density functional: PW91
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(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | 1O | 1O_A | 1O_B | -1 | 1 | 1 | 5.370 | 1.26 | 1.56 |
| 2 | 2O | 2O_A | 2O_B | -1 | 1 | 1 | 6.047 | 1.24 | 1.80 |
| 3 | 3O | 3O_A | 3O_B | -1 | 1 | 1 | 2.421 | 0.72 | 1.05 |
| 4 | 4O | 4O_A | 4O_B | -1 | 1 | 1 | 9.967 | 1.00 | 1.93 |
| 5 | 1N | 1N_A | 1N_B | -1 | 1 | 1 | 2.357 | 0.75 | 1.06 |
| 6 | 2N | 2N_A | 2N_B | -1 | 1 | 1 | 3.021 | 0.45 | 1.02 |
| 7 | 3N | 3N_A | 3N_B | -1 | 1 | 1 | 1.205 | 0.31 | 0.68 |
| 8 | 4N | 4N_A | 4N_B | -1 | 1 | 1 | 4.177 | 0.22 | 1.22 |
| 9 | 1CL | 1CL_A | 1CL_B | -1 | 1 | 1 | 7.839 | 4.02 | 4.42 |
| 10 | 2CL | 2CL_A | 2CL_B | -1 | 1 | 1 | 10.483 | 3.65 | 4.50 |
| 11 | 3CL | 3CL_A | 3CL_B | -1 | 1 | 1 | 3.241 | 1.17 | 1.59 |
| 12 | 4CL | 4CL_A | 4CL_B | -1 | 1 | 1 | 16.296 | 1.95 | 3.20 |
| MD | 1.40 | 2.00 | |||||||
| MAD | 1.40 | 2.00 | |||||||
| RMSD | 1.83 | 2.37 | |||||||