Density functional: MPW1KCIS
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 | 0.70 | 0.66 | 1.49 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | -0.44 | -0.51 | 0.77 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 0.24 | 0.22 | 1.54 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | -0.13 | -0.23 | 1.07 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -8.29 | -8.73 | -7.07 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -4.23 | -4.85 | -3.20 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -10.73 | -11.58 | -9.88 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -6.09 | -6.85 | -4.60 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -3.85 | -5.19 | -2.98 |
| MD | -3.65 | -4.12 | -2.54 | |||||
| MAD | 3.86 | 4.31 | 3.62 | |||||
| RMSD | 5.32 | 5.86 | 4.64 | |||||