Density functional: mPW1LYP
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) | ||
---|---|---|---|---|---|---|---|
1 | 1 | 2 | -1 | 1 | 37.40 | 2.09 | 2.03 |
2 | 1 | 3 | -1 | 1 | 56.87 | 2.29 | 2.20 |
3 | 1 | 4 | -1 | 1 | 56.89 | 2.73 | 2.68 |
4 | 1 | 5 | -1 | 1 | 69.89 | 2.97 | 2.86 |
5 | 1 | 6 | -1 | 1 | 100.48 | -1.86 | -2.30 |
6 | 1 | 7 | -1 | 1 | 111.72 | 2.84 | 2.23 |
7 | 1 | 8 | -1 | 1 | 142.18 | -1.36 | -2.20 |
8 | 1 | 9 | -1 | 1 | 143.96 | 1.33 | 0.56 |
9 | 1 | 10 | -1 | 1 | 164.88 | 4.99 | 3.65 |
MD | 1.78 | 1.30 | |||||
MAD | 2.50 | 2.30 | |||||
RMSD | 2.71 | 2.43 |