Density functional: B3PW91
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 | -0.32 | -0.23 | -0.34 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | -0.41 | -0.38 | -0.57 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | -0.02 | 0.11 | 0.13 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 1.64 | 1.80 | 1.85 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 1.73 | 1.89 | 1.94 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | 0.81 | 0.54 | 1.04 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -2.00 | -1.19 | -1.30 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | 0.25 | 0.18 | 0.28 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | 0.23 | -0.27 | -0.16 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 0.63 | 0.27 | 0.56 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 0.50 | 0.58 | 0.63 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 0.59 | 0.37 | 0.47 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 5.82 | 5.70 | 5.51 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 3.14 | 2.82 | 3.08 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | 0.63 | -0.61 | 0.17 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -1.72 | -2.38 | -1.53 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | -0.05 | 0.04 | 0.27 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | -1.36 | -0.96 | -1.59 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 1.12 | 1.44 | 0.81 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | -0.95 | -0.31 | -1.55 |
| MD | 0.51 | 0.47 | 0.48 | |||||
| MAD | 1.20 | 1.10 | 1.19 | |||||
| RMSD | 1.77 | 1.72 | 1.72 | |||||