Density functional: B3P86
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 | -0.16 | -0.23 | -0.65 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | 0.20 | -0.10 | -0.38 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 0.69 | 0.23 | 0.01 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | 0.16 | -0.04 | -0.54 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | 1.43 | 0.55 | 0.03 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 2.85 | 1.62 | 1.32 |
| MD | 0.86 | 0.34 | -0.04 | |||||||
| MAD | 0.92 | 0.46 | 0.49 | |||||||
| RMSD | 1.34 | 0.71 | 0.66 | |||||||