Density functional: B3LYP
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 | -0.35 | -0.26 | -0.38 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | -0.37 | -0.30 | -0.52 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | -0.22 | -0.10 | -0.06 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 1.20 | 1.35 | 1.41 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 1.30 | 1.44 | 1.51 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | 0.01 | -0.28 | 0.25 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -1.59 | -0.84 | -0.97 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | 0.01 | -0.06 | 0.03 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | 0.18 | -0.23 | -0.21 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | -0.42 | -0.72 | -0.46 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | -0.82 | -0.78 | -0.67 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | -0.47 | -0.67 | -0.56 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 5.71 | 5.62 | 5.40 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 2.46 | 2.20 | 2.42 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | 0.09 | -0.91 | -0.33 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -3.22 | -3.80 | -2.98 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | -2.26 | -2.14 | -1.90 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | 0.95 | 1.31 | 0.71 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | -0.73 | -0.43 | -1.03 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | -1.10 | -0.50 | -1.71 |
| MD | 0.02 | 0.00 | 0.00 | |||||
| MAD | 1.17 | 1.20 | 1.18 | |||||
| RMSD | 1.79 | 1.80 | 1.71 | |||||