Density functional: MPW2PLYP
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 | 0.11 | 0.11 | 0.28 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | -0.93 | -0.93 | -0.67 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 0.85 | 0.86 | 1.13 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 0.45 | 0.43 | 0.69 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -10.37 | -10.49 | -10.17 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -4.67 | -4.86 | -4.56 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -13.28 | -13.53 | -13.22 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -7.78 | -8.00 | -7.59 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -3.49 | -3.87 | -3.52 |
| MD | -4.34 | -4.48 | -4.18 | |||||
| MAD | 4.66 | 4.79 | 4.65 | |||||
| RMSD | 6.50 | 6.65 | 6.42 | |||||