Density functional: B97-1
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 | -0.31 | -0.19 | -0.35 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | -0.31 | -0.22 | -0.44 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | -0.13 | -0.01 | -0.05 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 1.47 | 1.59 | 1.58 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 1.57 | 1.68 | 1.68 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | 0.29 | 0.02 | 0.40 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -1.49 | -0.99 | -1.02 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | 0.15 | 0.02 | 0.16 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | 0.10 | -0.27 | -0.11 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | -0.12 | -0.34 | -0.15 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | -0.29 | -0.22 | -0.21 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | -0.06 | -0.16 | -0.11 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 5.30 | 5.25 | 5.13 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 2.30 | 2.08 | 2.37 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | -0.11 | -1.06 | -0.26 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -2.25 | -2.68 | -1.76 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | -1.05 | -0.86 | -0.47 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | 0.47 | 0.79 | 0.36 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 0.56 | 0.93 | 0.12 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | -1.00 | -0.34 | -1.64 |
| MD | 0.25 | 0.25 | 0.26 | |||||
| MAD | 0.97 | 0.98 | 0.92 | |||||
| RMSD | 1.56 | 1.57 | 1.50 | |||||