Density functional: DSD-BLYP
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 | -0.04 | 0.01 | -0.06 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | -0.06 | -0.03 | -0.13 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | -0.17 | -0.12 | -0.12 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 0.76 | 0.81 | 0.82 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 0.84 | 0.89 | 0.90 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | -0.13 | -0.26 | -0.07 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -0.25 | -0.01 | -0.01 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | 0.04 | -0.00 | 0.04 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | 0.19 | 0.03 | 0.07 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | -0.33 | -0.44 | -0.34 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | -0.42 | -0.40 | -0.37 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | -0.27 | -0.33 | -0.30 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 1.88 | 1.85 | 1.78 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 2.06 | 1.96 | 2.10 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | -0.03 | -0.42 | -0.10 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -2.24 | -2.43 | -1.96 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | 0.08 | 0.16 | 0.42 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | 0.33 | 0.47 | 0.26 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 0.02 | 0.17 | -0.22 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | -0.16 | 0.12 | -0.53 |
| MD | 0.10 | 0.10 | 0.11 | |||||
| MAD | 0.52 | 0.55 | 0.53 | |||||
| RMSD | 0.86 | 0.88 | 0.83 | |||||