Density functional: mPWLYP
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 | 1 | 2 | -1 | 1 | 37.40 | -1.20 | -1.15 | -0.84 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | -3.22 | -3.14 | -2.67 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | -3.11 | -3.00 | -2.50 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | -4.90 | -4.87 | -4.39 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -15.40 | -15.58 | -14.99 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -11.44 | -11.79 | -11.23 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -20.14 | -20.63 | -20.05 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -15.75 | -16.16 | -15.37 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -13.05 | -13.90 | -13.17 |
| MD | -9.80 | -10.02 | -9.47 | |||||
| MAD | 9.80 | 10.02 | 9.47 | |||||
| RMSD | 11.73 | 12.04 | 11.53 | |||||