Density functional: MPWKCIS1K
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 | 22 | 22A | 22B | 1 | -1 | -1 | -34.43 | -1.25 | -1.35 | -2.17 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -0.58 | -0.99 | -1.88 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 0.24 | -0.41 | -1.41 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -2.19 | -2.56 | -4.72 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | -0.05 | -1.28 | -4.79 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 2.03 | 0.26 | -3.60 |
| MD | -0.30 | -1.06 | -3.10 | |||||||
| MAD | 1.06 | 1.14 | 3.10 | |||||||
| RMSD | 1.35 | 1.37 | 3.38 | |||||||