Density functional: mPWLYP
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 | -0.49 | -0.55 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | -0.76 | -0.73 | -0.86 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | -0.42 | -0.34 | -0.33 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 1.28 | 1.38 | 1.42 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 1.42 | 1.53 | 1.56 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | 0.39 | 0.21 | 0.53 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -1.89 | -1.32 | -1.39 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | 0.02 | -0.01 | 0.06 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | -0.07 | -0.35 | -0.32 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | -0.35 | -0.59 | -0.43 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | -0.53 | -0.51 | -0.46 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | -0.40 | -0.57 | -0.51 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 6.63 | 6.55 | 6.42 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 2.38 | 2.19 | 2.32 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | -0.37 | -1.06 | -0.64 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -8.17 | -8.61 | -8.12 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | -3.31 | -3.28 | -3.18 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | 1.16 | 1.40 | 1.03 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | -1.44 | -1.28 | -1.62 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | -3.30 | -2.94 | -3.65 |
| MD | -0.41 | -0.44 | -0.44 | |||||
| MAD | 1.74 | 1.77 | 1.77 | |||||
| RMSD | 2.75 | 2.77 | 2.73 | |||||