Density functional: M11L
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | 1O | 1O_A | 1O_B | -1 | 1 | 1 | 5.370 | -1.40 | -1.09 |
| 2 | 2O | 2O_A | 2O_B | -1 | 1 | 1 | 6.047 | -1.87 | -1.37 |
| 3 | 3O | 3O_A | 3O_B | -1 | 1 | 1 | 2.421 | -1.20 | -0.90 |
| 4 | 4O | 4O_A | 4O_B | -1 | 1 | 1 | 9.967 | -3.13 | -2.19 |
| 5 | 1N | 1N_A | 1N_B | -1 | 1 | 1 | 2.357 | -0.66 | -0.40 |
| 6 | 2N | 2N_A | 2N_B | -1 | 1 | 1 | 3.021 | -1.00 | -0.61 |
| 7 | 3N | 3N_A | 3N_B | -1 | 1 | 1 | 1.205 | -0.62 | -0.32 |
| 8 | 4N | 4N_A | 4N_B | -1 | 1 | 1 | 4.177 | -1.21 | -0.44 |
| 9 | 1CL | 1CL_A | 1CL_B | -1 | 1 | 1 | 7.839 | -0.92 | -0.43 |
| 10 | 2CL | 2CL_A | 2CL_B | -1 | 1 | 1 | 10.483 | -1.75 | -0.81 |
| 11 | 3CL | 3CL_A | 3CL_B | -1 | 1 | 1 | 3.241 | -1.34 | -0.85 |
| 12 | 4CL | 4CL_A | 4CL_B | -1 | 1 | 1 | 16.296 | -3.28 | -1.95 |
| MD | -1.53 | -0.95 | |||||||
| MAD | 1.53 | 0.95 | |||||||
| RMSD | 1.74 | 1.11 | |||||||