Density functional: mPWPW91
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 | -1.12 | -1.14 | -0.58 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | -3.08 | -3.10 | -2.24 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | -3.00 | -2.97 | -2.08 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | -4.47 | -4.54 | -3.66 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -15.83 | -16.24 | -15.12 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -12.15 | -12.78 | -11.67 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -21.15 | -21.99 | -20.86 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -15.93 | -16.67 | -15.16 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -13.65 | -15.00 | -13.54 |
| MD | -10.04 | -10.49 | -9.43 | |||||
| MAD | 10.04 | 10.49 | 9.43 | |||||
| RMSD | 12.14 | 12.71 | 11.72 | |||||