Density functional: B1P86
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 | -0.29 | -0.25 | -0.32 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | -0.31 | -0.31 | -0.41 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | 0.04 | 0.13 | 0.12 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 1.61 | 1.72 | 1.74 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 1.70 | 1.81 | 1.82 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | 0.88 | 0.72 | 0.98 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -2.03 | -1.42 | -1.44 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | 0.26 | 0.24 | 0.32 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | 0.30 | -0.05 | 0.07 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 0.71 | 0.45 | 0.60 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 0.55 | 0.61 | 0.59 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 0.63 | 0.45 | 0.50 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 5.65 | 5.56 | 5.46 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 3.30 | 3.07 | 3.25 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | 0.84 | -0.00 | 0.60 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -0.35 | -0.83 | -0.31 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | 0.03 | 0.05 | 0.15 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | -2.02 | -1.75 | -2.11 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 1.35 | 1.52 | 1.13 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | -0.49 | -0.11 | -0.87 |
| MD | 0.62 | 0.58 | 0.59 | |||||
| MAD | 1.17 | 1.05 | 1.14 | |||||
| RMSD | 1.76 | 1.68 | 1.70 | |||||