Density functional: PWPB95
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 | -0.98 | -1.02 | -1.19 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -0.71 | -0.87 | -1.01 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 0.12 | -0.15 | -0.29 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -2.45 | -2.60 | -3.02 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | -1.56 | -2.05 | -2.73 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 0.62 | -0.09 | -0.93 |
| MD | -0.83 | -1.13 | -1.53 | |||||||
| MAD | 1.07 | 1.13 | 1.53 | |||||||
| RMSD | 1.31 | 1.46 | 1.83 | |||||||