Density functional: PW6B95
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 | -0.28 | -0.22 | -0.30 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | -0.23 | -0.19 | -0.28 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | 0.02 | 0.07 | 0.04 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 1.46 | 1.52 | 1.51 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 1.54 | 1.60 | 1.60 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | 0.25 | 0.08 | 0.28 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -0.88 | -0.54 | -0.57 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | -0.08 | -0.12 | -0.05 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | -0.19 | -0.37 | -0.29 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 0.62 | 0.49 | 0.56 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 0.61 | 0.62 | 0.62 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 0.73 | 0.65 | 0.67 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 5.43 | 5.39 | 5.35 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 3.28 | 3.16 | 3.28 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | -0.38 | -0.84 | -0.47 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -1.05 | -1.28 | -0.99 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | -0.75 | -0.66 | -0.65 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | -0.41 | -0.22 | -0.43 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 0.81 | 0.97 | 0.66 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | 0.59 | 0.91 | 0.37 |
| MD | 0.56 | 0.55 | 0.55 | |||||
| MAD | 0.98 | 0.99 | 0.95 | |||||
| RMSD | 1.58 | 1.58 | 1.56 | |||||