Density functional: mPW1PW91
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 | -0.20 | -0.30 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | -0.30 | -0.23 | -0.43 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | 0.04 | 0.14 | 0.15 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 1.65 | 1.77 | 1.80 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 1.74 | 1.86 | 1.89 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | 0.79 | 0.52 | 0.94 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -1.91 | -1.25 | -1.34 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | 0.25 | 0.19 | 0.28 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | 0.26 | -0.08 | -0.04 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 0.66 | 0.40 | 0.59 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 0.49 | 0.52 | 0.58 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 0.61 | 0.44 | 0.52 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 5.60 | 5.52 | 5.37 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 3.17 | 2.95 | 3.15 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | 0.71 | -0.13 | 0.39 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -0.40 | -0.89 | -0.20 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | 0.33 | 0.43 | 0.64 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | -1.59 | -1.28 | -1.74 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 1.48 | 1.74 | 1.18 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | -0.36 | 0.15 | -0.88 |
| MD | 0.65 | 0.63 | 0.63 | |||||
| MAD | 1.13 | 1.04 | 1.12 | |||||
| RMSD | 1.71 | 1.65 | 1.66 | |||||