Density functional: B2PLYP
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 | -1.33 | -1.39 | -1.73 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -1.04 | -1.27 | -1.52 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | -0.14 | -0.52 | -0.71 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -0.75 | -0.96 | -1.43 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | -0.35 | -1.07 | -1.64 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 1.50 | 0.48 | 0.08 |
| MD | -0.35 | -0.79 | -1.16 | |||||||
| MAD | 0.85 | 0.95 | 1.18 | |||||||
| RMSD | 0.98 | 1.01 | 1.32 | |||||||