Density functional: BP86
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 | 0.99 | 0.89 | 0.24 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | 1.11 | 0.69 | 0.20 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 1.30 | 0.63 | 0.22 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | 1.98 | 1.67 | 0.75 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | 2.81 | 1.52 | 0.45 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 3.96 | 2.16 | 1.34 |
| MD | 2.03 | 1.26 | 0.53 | |||||||
| MAD | 2.03 | 1.26 | 0.53 | |||||||
| RMSD | 2.29 | 1.38 | 0.67 | |||||||