Density functional: MPWB1K
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 | -1.65 | -1.71 | -1.94 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -0.98 | -1.23 | -1.38 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 0.08 | -0.31 | -0.44 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -4.30 | -4.53 | -5.00 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | -2.15 | -2.90 | -3.58 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 0.49 | -0.58 | -1.37 |
| MD | -1.42 | -1.88 | -2.29 | |||||||
| MAD | 1.61 | 1.88 | 2.29 | |||||||
| RMSD | 2.12 | 2.37 | 2.76 | |||||||