Density functional: LC-ωhPBE
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 | -0.27 | -0.19 | -0.30 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | 0.00 | 0.09 | -0.10 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | 0.39 | 0.49 | 0.47 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 1.14 | 1.25 | 1.26 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 1.12 | 1.23 | 1.24 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | 0.66 | 0.40 | 0.77 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -1.36 | -0.78 | -0.89 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | 0.09 | 0.01 | 0.12 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | 0.25 | -0.01 | 0.03 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 0.85 | 0.64 | 0.79 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 0.90 | 0.90 | 0.97 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 0.88 | 0.75 | 0.80 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 1.78 | 1.72 | 1.61 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | -1.07 | -1.26 | -1.08 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | 0.38 | -0.30 | 0.14 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | 1.62 | 1.23 | 1.80 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | 0.54 | 0.66 | 0.80 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | -3.34 | -3.07 | -3.45 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 1.85 | 2.15 | 1.59 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | 1.50 | 2.05 | 1.07 |
| MD | 0.40 | 0.40 | 0.38 | |||||
| MAD | 1.00 | 0.96 | 0.96 | |||||
| RMSD | 1.26 | 1.24 | 1.23 | |||||