Density functional: PKZB
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 | -2.72 | -0.74 |
2 | 2O | 2O_A | 2O_B | -1 | 1 | 1 | 6.047 | -2.88 | -0.49 |
3 | 3O | 3O_A | 3O_B | -1 | 1 | 1 | 2.421 | -1.38 | -0.32 |
4 | 4O | 4O_A | 4O_B | -1 | 1 | 1 | 9.967 | -4.09 | -0.21 |
5 | 1N | 1N_A | 1N_B | -1 | 1 | 1 | 2.357 | -1.81 | -0.75 |
6 | 2N | 2N_A | 2N_B | -1 | 1 | 1 | 3.021 | -2.10 | -0.73 |
7 | 3N | 3N_A | 3N_B | -1 | 1 | 1 | 1.205 | -1.05 | -0.31 |
8 | 4N | 4N_A | 4N_B | -1 | 1 | 1 | 4.177 | -3.19 | -0.65 |
9 | 1CL | 1CL_A | 1CL_B | -1 | 1 | 1 | 7.839 | -1.63 | 1.62 |
10 | 2CL | 2CL_A | 2CL_B | -1 | 1 | 1 | 10.483 | -2.20 | 1.94 |
11 | 3CL | 3CL_A | 3CL_B | -1 | 1 | 1 | 3.241 | -1.64 | -0.20 |
12 | 4CL | 4CL_A | 4CL_B | -1 | 1 | 1 | 16.296 | -4.09 | 1.00 |
MD | -2.40 | 0.01 | |||||||
MAD | 2.40 | 0.75 | |||||||
RMSD | 2.58 | 0.91 |