Density functional: τHCTHhyb
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 | -0.36 | -0.45 | -1.31 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -0.02 | -0.40 | -1.40 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 0.46 | -0.15 | -1.32 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -0.01 | -0.36 | -2.92 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | 1.03 | -0.12 | -4.35 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 2.64 | 1.00 | -3.57 |
| MD | 0.62 | -0.08 | -2.48 | |||||||
| MAD | 0.75 | 0.41 | 2.48 | |||||||
| RMSD | 1.18 | 0.50 | 2.76 | |||||||