Density functional: MN12SX
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 | -0.73 | -0.62 |
| 2 | 2O | 2O_A | 2O_B | -1 | 1 | 1 | 6.047 | -1.16 | -0.90 |
| 3 | 3O | 3O_A | 3O_B | -1 | 1 | 1 | 2.421 | -0.69 | -0.49 |
| 4 | 4O | 4O_A | 4O_B | -1 | 1 | 1 | 9.967 | -1.74 | -1.34 |
| 5 | 1N | 1N_A | 1N_B | -1 | 1 | 1 | 2.357 | -0.42 | -0.28 |
| 6 | 2N | 2N_A | 2N_B | -1 | 1 | 1 | 3.021 | -0.77 | -0.49 |
| 7 | 3N | 3N_A | 3N_B | -1 | 1 | 1 | 1.205 | -0.44 | -0.20 |
| 8 | 4N | 4N_A | 4N_B | -1 | 1 | 1 | 4.177 | -0.92 | -0.45 |
| 9 | 1CL | 1CL_A | 1CL_B | -1 | 1 | 1 | 7.839 | -0.59 | -0.39 |
| 10 | 2CL | 2CL_A | 2CL_B | -1 | 1 | 1 | 10.483 | -1.33 | -0.86 |
| 11 | 3CL | 3CL_A | 3CL_B | -1 | 1 | 1 | 3.241 | -0.91 | -0.56 |
| 12 | 4CL | 4CL_A | 4CL_B | -1 | 1 | 1 | 16.296 | -2.19 | -1.51 |
| MD | -0.99 | -0.67 | |||||||
| MAD | 0.99 | 0.67 | |||||||
| RMSD | 1.12 | 0.78 | |||||||