Density functional: XLYP
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 | -0.52 | -0.34 | -0.61 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | -0.75 | -0.58 | -1.07 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | -0.50 | -0.26 | -0.29 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 1.17 | 1.41 | 1.43 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 1.31 | 1.55 | 1.57 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | 0.07 | -0.21 | 0.40 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -1.70 | -0.82 | -0.89 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | -0.03 | -0.15 | -0.06 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | -0.11 | -0.66 | -0.60 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | -0.70 | -1.08 | -0.63 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | -0.93 | -0.89 | -0.62 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | -0.72 | -0.94 | -0.71 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 6.39 | 6.28 | 5.97 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 1.92 | 1.51 | 2.20 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | -0.64 | -1.93 | -0.83 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -8.78 | -9.42 | -7.25 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | -3.45 | -3.25 | -1.71 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | 2.23 | 2.62 | 1.87 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | -1.70 | -1.06 | -2.87 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | -3.08 | -2.04 | -4.84 |
| MD | -0.53 | -0.51 | -0.48 | |||||
| MAD | 1.83 | 1.85 | 1.82 | |||||
| RMSD | 2.83 | 2.88 | 2.65 | |||||