Density functional: PW91
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(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | A0 | A1 | -1 | 1 | 1.61 | -0.53 | -0.54 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | -0.81 | -0.87 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | -0.12 | -0.07 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 1.88 | 1.96 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 2.04 | 2.11 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | 1.58 | 1.63 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -2.46 | -2.12 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | 0.31 | 0.35 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | -0.06 | -0.18 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 1.01 | 0.94 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 1.26 | 1.28 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 1.02 | 0.94 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 6.96 | 6.84 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 3.42 | 3.37 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | 0.32 | 0.20 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -5.87 | -5.90 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | -0.68 | -0.67 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | -2.27 | -2.32 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 0.96 | 0.87 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | -3.09 | -3.27 |
| MD | 0.24 | 0.23 | |||||
| MAD | 1.83 | 1.82 | |||||
| RMSD | 2.57 | 2.55 | |||||