Density functional: τHCTH
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 | -0.10 | -0.26 | -2.22 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | 0.35 | -0.15 | -2.58 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 0.76 | 0.06 | -2.70 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | 1.08 | 0.71 | -5.32 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | 1.97 | 0.78 | -8.03 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 4.02 | 2.41 | -5.52 |
| MD | 1.35 | 0.59 | -4.39 | |||||||
| MAD | 1.38 | 0.73 | 4.39 | |||||||
| RMSD | 1.91 | 1.08 | 4.86 | |||||||