Density functional: PBEhPBE
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) | D3(BJ) | ||||
---|---|---|---|---|---|---|---|---|---|---|
1 | 1O | 1O_A | 1O_B | -1 | 1 | 1 | 5.370 | 1.05 | 1.47 | 1.42 |
2 | 2O | 2O_A | 2O_B | -1 | 1 | 1 | 6.047 | 1.02 | 1.74 | 1.72 |
3 | 3O | 3O_A | 3O_B | -1 | 1 | 1 | 2.421 | 0.53 | 0.94 | 1.14 |
4 | 4O | 4O_A | 4O_B | -1 | 1 | 1 | 9.967 | 0.71 | 2.08 | 1.77 |
5 | 1N | 1N_A | 1N_B | -1 | 1 | 1 | 2.357 | 0.57 | 0.94 | 0.95 |
6 | 2N | 2N_A | 2N_B | -1 | 1 | 1 | 3.021 | 0.27 | 0.87 | 0.92 |
7 | 3N | 3N_A | 3N_B | -1 | 1 | 1 | 1.205 | 0.14 | 0.57 | 0.74 |
8 | 4N | 4N_A | 4N_B | -1 | 1 | 1 | 4.177 | -0.01 | 1.19 | 1.08 |
9 | 1CL | 1CL_A | 1CL_B | -1 | 1 | 1 | 7.839 | 3.71 | 4.35 | 4.41 |
10 | 2CL | 2CL_A | 2CL_B | -1 | 1 | 1 | 10.483 | 3.28 | 4.52 | 4.66 |
11 | 3CL | 3CL_A | 3CL_B | -1 | 1 | 1 | 3.241 | 0.99 | 1.64 | 1.98 |
12 | 4CL | 4CL_A | 4CL_B | -1 | 1 | 1 | 16.296 | 1.54 | 3.37 | 3.35 |
MD | 1.15 | 1.97 | 2.01 | |||||||
MAD | 1.15 | 1.97 | 2.01 | |||||||
RMSD | 1.61 | 2.37 | 2.40 |