Density functional: PBEhPBE
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 | -0.53 | -0.43 | -0.57 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | -0.76 | -0.70 | -0.88 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | -0.11 | -0.02 | -0.05 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 1.88 | 1.97 | 1.97 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 2.03 | 2.12 | 2.12 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | 1.46 | 1.21 | 1.52 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -2.38 | -1.89 | -1.88 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | 0.27 | 0.18 | 0.30 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | -0.12 | -0.42 | -0.31 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 0.92 | 0.71 | 0.85 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 1.08 | 1.12 | 1.12 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 0.89 | 0.79 | 0.82 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 6.86 | 6.81 | 6.72 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 3.21 | 3.01 | 3.27 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | 0.08 | -0.70 | -0.06 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -6.30 | -6.67 | -5.90 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | -0.66 | -0.50 | -0.16 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | -1.76 | -1.46 | -1.82 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 1.09 | 1.37 | 0.68 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | -2.69 | -2.14 | -3.24 |
| MD | 0.22 | 0.22 | 0.22 | |||||
| MAD | 1.75 | 1.71 | 1.71 | |||||
| RMSD | 2.53 | 2.51 | 2.48 | |||||