Density functional: r2SCAN-3c
Reference values and deviations (result - reference) of the respective functional in kcal/mol.
# | Systems | Stoichiometry | Ref. | r2SCAN-3c | ||||
---|---|---|---|---|---|---|---|---|
1 | 1O | 1O_A | 1O_B | -1 | 1 | 1 | 5.370 | 1.53 |
2 | 2O | 2O_A | 2O_B | -1 | 1 | 1 | 6.047 | 1.13 |
3 | 3O | 3O_A | 3O_B | -1 | 1 | 1 | 2.421 | 0.24 |
4 | 4O | 4O_A | 4O_B | -1 | 1 | 1 | 9.967 | 0.82 |
5 | 1N | 1N_A | 1N_B | -1 | 1 | 1 | 2.357 | 0.85 |
6 | 2N | 2N_A | 2N_B | -1 | 1 | 1 | 3.021 | 0.49 |
7 | 3N | 3N_A | 3N_B | -1 | 1 | 1 | 1.205 | 0.04 |
8 | 4N | 4N_A | 4N_B | -1 | 1 | 1 | 4.177 | 0.48 |
9 | 1CL | 1CL_A | 1CL_B | -1 | 1 | 1 | 7.839 | 4.67 |
10 | 2CL | 2CL_A | 2CL_B | -1 | 1 | 1 | 10.483 | 4.73 |
11 | 3CL | 3CL_A | 3CL_B | -1 | 1 | 1 | 3.241 | 0.87 |
12 | 4CL | 4CL_A | 4CL_B | -1 | 1 | 1 | 16.296 | 3.15 |
MD | 1.58 | |||||||
MAD | 1.58 | |||||||
RMSD | 2.24 |