Density functional: r2SCAN-3c
Reference values and deviations (result - reference) of the respective functional in kcal/mol.
# | Systems | Stoichiometry | Ref. | r2SCAN-3c | ||
---|---|---|---|---|---|---|
1 | 1 | 2 | -1 | 1 | 37.40 | 0.50 |
2 | 1 | 3 | -1 | 1 | 56.87 | -0.44 |
3 | 1 | 4 | -1 | 1 | 56.89 | -0.08 |
4 | 1 | 5 | -1 | 1 | 69.89 | -0.78 |
5 | 1 | 6 | -1 | 1 | 100.48 | -10.31 |
6 | 1 | 7 | -1 | 1 | 111.72 | -6.00 |
7 | 1 | 8 | -1 | 1 | 142.18 | -13.84 |
8 | 1 | 9 | -1 | 1 | 143.96 | -8.26 |
9 | 1 | 10 | -1 | 1 | 164.88 | -5.79 |
MD | -5.00 | |||||
MAD | 5.11 | |||||
RMSD | 6.96 |