Density functional: OPBE
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 | -0.40 | -0.05 | -0.36 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | -0.83 | -0.43 | -1.11 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | -0.18 | 0.31 | 0.34 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 2.30 | 2.83 | 2.94 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 2.43 | 2.96 | 3.07 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | 1.27 | 1.17 | 2.28 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -2.45 | -1.05 | -1.56 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | 0.62 | 0.49 | 0.63 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | 0.10 | -0.71 | -0.78 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 1.60 | 1.03 | 1.94 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 2.11 | 2.17 | 2.86 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 1.88 | 1.45 | 2.05 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 6.50 | 6.16 | 5.49 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 3.33 | 2.52 | 3.23 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | 0.38 | -1.26 | -0.36 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -4.62 | -5.35 | -3.85 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | 3.17 | 3.30 | 4.00 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | -1.89 | -1.88 | -3.18 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 4.16 | 5.97 | 3.93 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | -0.86 | 1.37 | -2.32 |
| MD | 0.93 | 1.05 | 0.96 | |||||
| MAD | 2.05 | 2.12 | 2.31 | |||||
| RMSD | 2.62 | 2.78 | 2.71 | |||||