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 | A0 | A1 | -1 | 1 | 1.61 | -0.38 | -0.27 | -0.43 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | -0.52 | -0.44 | -0.68 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | -0.12 | -0.01 | -0.03 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 1.60 | 1.71 | 1.73 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 1.72 | 1.83 | 1.85 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | 0.81 | 0.51 | 0.94 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -2.03 | -1.45 | -1.46 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | 0.20 | 0.10 | 0.21 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | 0.09 | -0.26 | -0.18 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 0.32 | 0.08 | 0.28 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 0.19 | 0.23 | 0.29 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 0.30 | 0.17 | 0.24 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 5.93 | 5.86 | 5.73 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 2.56 | 2.33 | 2.67 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | 0.40 | -0.49 | 0.25 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -3.09 | -3.53 | -2.38 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | -0.88 | -0.70 | -0.04 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | -0.80 | -0.45 | -0.92 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 0.75 | 1.08 | 0.16 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | -1.23 | -0.60 | -2.06 |
| MD | 0.29 | 0.28 | 0.31 | |||||
| MAD | 1.20 | 1.11 | 1.13 | |||||
| RMSD | 1.82 | 1.79 | 1.75 | |||||