Density functional: ωB97X-V
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. | ωB97X-V | ||||
---|---|---|---|---|---|---|---|---|
1 | 1O | 1O_A | 1O_B | -1 | 1 | 1 | 5.370 | 0.53 |
2 | 2O | 2O_A | 2O_B | -1 | 1 | 1 | 6.047 | 0.44 |
3 | 3O | 3O_A | 3O_B | -1 | 1 | 1 | 2.421 | 0.36 |
4 | 4O | 4O_A | 4O_B | -1 | 1 | 1 | 9.967 | 0.22 |
5 | 1N | 1N_A | 1N_B | -1 | 1 | 1 | 2.357 | 0.18 |
6 | 2N | 2N_A | 2N_B | -1 | 1 | 1 | 3.021 | 0.10 |
7 | 3N | 3N_A | 3N_B | -1 | 1 | 1 | 1.205 | 0.09 |
8 | 4N | 4N_A | 4N_B | -1 | 1 | 1 | 4.177 | -0.03 |
9 | 1CL | 1CL_A | 1CL_B | -1 | 1 | 1 | 7.839 | 0.96 |
10 | 2CL | 2CL_A | 2CL_B | -1 | 1 | 1 | 10.483 | 0.61 |
11 | 3CL | 3CL_A | 3CL_B | -1 | 1 | 1 | 3.241 | 0.39 |
12 | 4CL | 4CL_A | 4CL_B | -1 | 1 | 1 | 16.296 | -0.07 |
MD | 0.32 | |||||||
MAD | 0.33 | |||||||
RMSD | 0.42 |