Density functional: BHLYP
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 | -0.24 | -0.15 | -0.26 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | 0.16 | 0.23 | 0.03 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | -0.02 | 0.07 | 0.09 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 0.96 | 1.07 | 1.11 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 0.98 | 1.09 | 1.13 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | -0.79 | -1.06 | -0.62 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -1.01 | -0.41 | -0.51 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | -0.06 | -0.14 | -0.04 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | 0.45 | 0.14 | 0.17 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | -0.83 | -1.06 | -0.86 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | -1.70 | -1.68 | -1.59 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | -0.93 | -1.08 | -1.00 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 4.82 | 4.76 | 4.60 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 1.85 | 1.64 | 1.84 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | 0.54 | -0.23 | 0.25 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | 3.39 | 2.96 | 3.65 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | -1.36 | -1.24 | -1.01 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | 2.02 | 2.33 | 1.85 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | -0.02 | 0.24 | -0.32 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | 2.43 | 2.95 | 1.90 |
| MD | 0.53 | 0.52 | 0.52 | |||||
| MAD | 1.23 | 1.23 | 1.14 | |||||
| RMSD | 1.71 | 1.71 | 1.64 | |||||