Density functional: OLYP
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 | -0.43 | -0.08 | -0.41 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | -0.76 | -0.36 | -1.08 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | -0.42 | 0.06 | 0.12 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 1.73 | 2.28 | 2.40 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 1.86 | 2.41 | 2.53 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | 0.15 | 0.33 | 1.32 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -1.84 | -0.61 | -1.08 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | 0.28 | 0.21 | 0.31 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | 0.02 | -0.73 | -0.76 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 0.14 | -0.36 | 0.62 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 0.21 | 0.26 | 1.09 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 0.36 | -0.12 | 0.67 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 6.32 | 5.89 | 5.23 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 2.48 | 1.59 | 2.49 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | -0.34 | -1.60 | -0.85 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -6.76 | -7.18 | -5.73 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | 0.28 | 0.24 | 1.29 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | 1.32 | 0.95 | -0.27 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 1.56 | 3.42 | 1.26 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | -1.16 | 0.83 | -2.95 |
| MD | 0.25 | 0.37 | 0.31 | |||||
| MAD | 1.42 | 1.48 | 1.62 | |||||
| RMSD | 2.33 | 2.42 | 2.22 | |||||