Density functional: BPBE
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 | -0.51 | -0.39 | -0.54 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | -0.84 | -0.84 | -1.04 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | -0.17 | -0.01 | 0.01 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 1.83 | 2.04 | 2.09 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 1.97 | 2.17 | 2.23 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | 1.44 | 1.12 | 1.71 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -2.47 | -1.56 | -1.62 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | 0.35 | 0.22 | 0.38 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | 0.00 | -0.73 | -0.49 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 1.05 | 0.62 | 0.96 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 1.28 | 1.43 | 1.44 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 1.04 | 0.78 | 0.90 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 6.72 | 6.57 | 6.34 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 3.10 | 2.66 | 3.03 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | 0.33 | -1.38 | -0.24 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -6.21 | -7.02 | -6.00 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | -0.33 | -0.18 | 0.04 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | -1.66 | -1.12 | -1.92 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 1.07 | 1.47 | 0.70 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | -2.91 | -2.08 | -3.63 |
| MD | 0.25 | 0.19 | 0.22 | |||||
| MAD | 1.76 | 1.72 | 1.77 | |||||
| RMSD | 2.51 | 2.51 | 2.48 | |||||