Density functional: HSE06
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 | A0 | A1 | -1 | 1 | 1.61 | -0.32 | -0.35 | -0.34 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | -0.26 | -0.36 | -0.34 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | 0.08 | 0.10 | 0.12 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 1.69 | 1.75 | 1.77 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 1.78 | 1.84 | 1.86 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | 0.87 | 0.89 | 0.92 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -1.90 | -1.59 | -1.49 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | 0.23 | 0.27 | 0.28 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | 0.18 | -0.02 | 0.05 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 0.72 | 0.56 | 0.64 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 0.52 | 0.56 | 0.53 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 0.67 | 0.53 | 0.58 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 5.89 | 5.82 | 5.78 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 3.42 | 3.29 | 3.41 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | 0.60 | 0.17 | 0.47 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -0.59 | -0.85 | -0.56 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | 0.25 | 0.15 | 0.33 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | -1.67 | -1.55 | -1.71 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 1.64 | 1.59 | 1.46 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | -0.25 | -0.25 | -0.51 |
| MD | 0.68 | 0.63 | 0.66 | |||||
| MAD | 1.18 | 1.12 | 1.16 | |||||
| RMSD | 1.80 | 1.75 | 1.76 | |||||