Density functional: BPBE
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 | 1.14 | 1.01 | 0.16 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | 1.41 | 0.88 | 0.29 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 1.93 | 1.10 | 0.65 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | 1.45 | 1.02 | 0.15 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | 2.82 | 1.16 | 0.32 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 4.68 | 2.40 | 2.12 |
| MD | 2.24 | 1.26 | 0.61 | |||||||
| MAD | 2.24 | 1.26 | 0.61 | |||||||
| RMSD | 2.55 | 1.36 | 0.93 | |||||||