Density functional: revPBE
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 | -0.77 | 0.11 | 0.24 |
2 | 2O | 2O_A | 2O_B | -1 | 1 | 1 | 6.047 | -0.86 | 0.56 | 0.73 |
3 | 3O | 3O_A | 3O_B | -1 | 1 | 1 | 2.421 | -0.49 | 0.27 | 0.57 |
4 | 4O | 4O_A | 4O_B | -1 | 1 | 1 | 9.967 | -1.99 | 0.73 | 0.60 |
5 | 1N | 1N_A | 1N_B | -1 | 1 | 1 | 2.357 | -0.72 | 0.10 | 0.16 |
6 | 2N | 2N_A | 2N_B | -1 | 1 | 1 | 3.021 | -1.02 | 0.18 | 0.31 |
7 | 3N | 3N_A | 3N_B | -1 | 1 | 1 | 1.205 | -0.63 | 0.19 | 0.36 |
8 | 4N | 4N_A | 4N_B | -1 | 1 | 1 | 4.177 | -2.03 | 0.36 | 0.36 |
9 | 1CL | 1CL_A | 1CL_B | -1 | 1 | 1 | 7.839 | 1.33 | 2.61 | 2.86 |
10 | 2CL | 2CL_A | 2CL_B | -1 | 1 | 1 | 10.483 | 0.79 | 3.20 | 3.52 |
11 | 3CL | 3CL_A | 3CL_B | -1 | 1 | 1 | 3.241 | -0.26 | 0.81 | 1.22 |
12 | 4CL | 4CL_A | 4CL_B | -1 | 1 | 1 | 16.296 | -1.42 | 2.12 | 2.24 |
MD | -0.67 | 0.94 | 1.10 | |||||||
MAD | 1.03 | 0.94 | 1.10 | |||||||
RMSD | 1.16 | 1.40 | 1.55 |