Density functional: B1B95
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 | -0.26 | -0.13 | -0.29 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | -0.33 | -0.24 | -0.46 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | 0.06 | 0.19 | 0.15 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 1.62 | 1.75 | 1.75 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 1.72 | 1.84 | 1.85 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | 0.59 | 0.27 | 0.71 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -1.09 | -0.47 | -0.55 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | 0.05 | -0.07 | 0.07 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | -0.13 | -0.54 | -0.39 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 1.03 | 0.76 | 0.97 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 1.12 | 1.18 | 1.19 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 1.17 | 1.04 | 1.08 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 5.54 | 5.48 | 5.35 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 3.47 | 3.22 | 3.50 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | -0.22 | -1.27 | -0.48 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -1.34 | -1.83 | -1.05 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | -0.16 | 0.06 | 0.23 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | -1.29 | -0.91 | -1.41 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 1.35 | 1.75 | 0.99 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | 0.26 | 1.00 | -0.29 |
| MD | 0.66 | 0.65 | 0.65 | |||||
| MAD | 1.14 | 1.20 | 1.14 | |||||
| RMSD | 1.72 | 1.74 | 1.68 | |||||