Density functional: HSE03
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 | -1.43 | -1.49 | -1.96 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -0.86 | -1.10 | -1.68 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | -0.16 | -0.54 | -1.30 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -2.29 | -2.49 | -4.00 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | -0.46 | -1.16 | -3.99 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 1.37 | 0.36 | -3.32 |
| MD | -0.64 | -1.07 | -2.71 | |||||||
| MAD | 1.10 | 1.19 | 2.71 | |||||||
| RMSD | 1.30 | 1.38 | 2.92 | |||||||