Density functional: mPW1LYP
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | A0 | A1 | -1 | 1 | 1.61 | -0.30 | -0.16 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | -0.24 | -0.13 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | -0.21 | -0.07 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 1.11 | 1.25 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 1.20 | 1.33 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | -0.23 | -0.55 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -1.41 | -0.82 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | -0.03 | -0.18 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | 0.21 | -0.24 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | -0.66 | -0.92 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | -1.18 | -1.09 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | -0.72 | -0.83 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 5.46 | 5.40 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 2.32 | 2.06 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | 0.07 | -1.05 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -2.23 | -2.74 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | -2.36 | -2.13 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | 1.29 | 1.67 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | -0.75 | -0.31 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | -0.50 | 0.29 |
| MD | 0.04 | 0.04 | |||||
| MAD | 1.12 | 1.16 | |||||
| RMSD | 1.67 | 1.68 | |||||