Density functional: mPWPW91
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 | -0.51 | -0.38 | -0.54 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | -0.81 | -0.71 | -0.97 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | -0.17 | -0.04 | -0.03 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 1.82 | 1.97 | 2.01 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 1.96 | 2.11 | 2.16 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | 1.42 | 1.06 | 1.63 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -2.42 | -1.67 | -1.80 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | 0.30 | 0.18 | 0.32 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | -0.03 | -0.45 | -0.39 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 0.96 | 0.66 | 0.92 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 1.14 | 1.18 | 1.29 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 0.93 | 0.75 | 0.85 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 6.82 | 6.73 | 6.53 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 3.19 | 2.92 | 3.19 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | 0.27 | -0.80 | -0.13 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -6.19 | -6.75 | -5.85 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | -0.63 | -0.46 | -0.19 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | -1.70 | -1.30 | -1.92 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 0.84 | 1.22 | 0.47 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | -2.99 | -2.26 | -3.67 |
| MD | 0.21 | 0.20 | 0.19 | |||||
| MAD | 1.75 | 1.68 | 1.74 | |||||
| RMSD | 2.52 | 2.49 | 2.49 | |||||