Density functional: revTPSS0
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 | 0.39 | 0.82 | 0.80 |
2 | 2O | 2O_A | 2O_B | -1 | 1 | 1 | 6.047 | -0.03 | 0.76 | 0.73 |
3 | 3O | 3O_A | 3O_B | -1 | 1 | 1 | 2.421 | 0.02 | 0.40 | 0.61 |
4 | 4O | 4O_A | 4O_B | -1 | 1 | 1 | 9.967 | -0.70 | 0.72 | 0.48 |
5 | 1N | 1N_A | 1N_B | -1 | 1 | 1 | 2.357 | -0.10 | 0.32 | 0.32 |
6 | 2N | 2N_A | 2N_B | -1 | 1 | 1 | 3.021 | -0.42 | 0.31 | 0.30 |
7 | 3N | 3N_A | 3N_B | -1 | 1 | 1 | 1.205 | -0.27 | 0.15 | 0.33 |
8 | 4N | 4N_A | 4N_B | -1 | 1 | 1 | 4.177 | -0.91 | 0.43 | 0.30 |
9 | 1CL | 1CL_A | 1CL_B | -1 | 1 | 1 | 7.839 | 1.17 | 1.77 | 1.87 |
10 | 2CL | 2CL_A | 2CL_B | -1 | 1 | 1 | 10.483 | 0.23 | 1.43 | 1.63 |
11 | 3CL | 3CL_A | 3CL_B | -1 | 1 | 1 | 3.241 | 0.14 | 0.69 | 1.08 |
12 | 4CL | 4CL_A | 4CL_B | -1 | 1 | 1 | 16.296 | -0.98 | 0.85 | 0.90 |
MD | -0.12 | 0.72 | 0.78 | |||||||
MAD | 0.45 | 0.72 | 0.78 | |||||||
RMSD | 0.59 | 0.85 | 0.93 |