Density functional: LC-ωhPBE
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 | -1.22 | -1.31 | -1.75 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -0.58 | -0.93 | -1.24 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 0.28 | -0.26 | -0.51 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -3.49 | -3.77 | -4.46 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | -0.76 | -1.73 | -2.60 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 1.44 | 0.02 | -0.66 |
| MD | -0.72 | -1.33 | -1.87 | |||||||
| MAD | 1.30 | 1.34 | 1.87 | |||||||
| RMSD | 1.67 | 1.82 | 2.31 | |||||||