Density functional: RPBE
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 | -0.47 | -0.25 | -0.59 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | -0.74 | -0.47 | -1.26 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | -0.36 | -0.03 | 0.01 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 1.63 | 1.98 | 2.10 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 1.75 | 2.11 | 2.23 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | 0.49 | 0.43 | 1.36 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -1.72 | -0.77 | -1.11 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | 0.23 | 0.17 | 0.25 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | -0.19 | -0.65 | -0.64 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 0.13 | -0.25 | 0.58 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 0.30 | 0.29 | 1.04 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 0.26 | -0.01 | 0.60 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 6.02 | 5.84 | 5.29 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 1.99 | 1.51 | 2.60 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | -0.73 | -1.67 | -0.68 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -7.65 | -8.15 | -5.69 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | -0.52 | -0.43 | 1.84 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | 1.07 | 1.10 | -0.14 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 1.06 | 2.25 | -0.66 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | -1.84 | -0.34 | -5.06 |
| MD | 0.03 | 0.13 | 0.10 | |||||
| MAD | 1.46 | 1.43 | 1.69 | |||||
| RMSD | 2.40 | 2.47 | 2.38 | |||||