Density functional: TPSSh
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 | -0.40 | -0.36 | -0.43 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | -0.59 | -0.56 | -0.70 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | -0.18 | -0.09 | -0.08 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 1.66 | 1.78 | 1.81 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 1.79 | 1.91 | 1.94 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | 1.09 | 0.90 | 1.23 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -1.95 | -1.33 | -1.41 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | 0.14 | 0.10 | 0.18 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | 0.03 | -0.30 | -0.24 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 0.91 | 0.65 | 0.83 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 0.89 | 0.93 | 0.96 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 0.88 | 0.70 | 0.77 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 5.24 | 5.15 | 5.02 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 2.24 | 2.03 | 2.19 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | 0.59 | -0.20 | 0.30 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -3.72 | -4.20 | -3.64 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | 0.73 | 0.77 | 0.90 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | -1.69 | -1.42 | -1.82 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 0.58 | 0.77 | 0.37 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | -0.99 | -0.59 | -1.39 |
| MD | 0.36 | 0.33 | 0.34 | |||||
| MAD | 1.32 | 1.24 | 1.31 | |||||
| RMSD | 1.81 | 1.78 | 1.78 | |||||