Density functional: B3P86
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 | -0.33 | -0.28 | -0.36 |
| 2 | A0 | A2 | -1 | 1 | 8.50 | -0.40 | -0.40 | -0.51 |
| 3 | T1 | T0 | -1 | 1 | 2.94 | -0.01 | 0.08 | 0.08 |
| 4 | T1 | T2 | -1 | 1 | 6.22 | 1.62 | 1.74 | 1.75 |
| 5 | T1 | T3 | -1 | 1 | 7.19 | 1.72 | 1.84 | 1.85 |
| 6 | arg2 | arg0 | -1 | 1 | 2.38 | 0.95 | 0.77 | 1.05 |
| 7 | his1 | his2 | -1 | 1 | 1.19 | -2.11 | -1.48 | -1.51 |
| 8 | his1 | his0 | -1 | 1 | 0.79 | 0.26 | 0.22 | 0.31 |
| 9 | his1 | his3 | -1 | 1 | 7.05 | 0.26 | -0.09 | 0.01 |
| 10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 0.70 | 0.43 | 0.59 |
| 11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 0.57 | 0.62 | 0.61 |
| 12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 0.63 | 0.44 | 0.50 |
| 13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 5.92 | 5.83 | 5.72 |
| 14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 3.36 | 3.13 | 3.31 |
| 15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | 0.74 | -0.12 | 0.48 |
| 16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -1.55 | -2.04 | -1.49 |
| 17 | s4o42 | s4o41 | -1 | 1 | 11.20 | -0.37 | -0.34 | -0.23 |
| 18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | -1.93 | -1.64 | -2.03 |
| 19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 1.01 | 1.19 | 0.77 |
| 20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | -1.11 | -0.71 | -1.51 |
| MD | 0.50 | 0.46 | 0.47 | |||||
| MAD | 1.28 | 1.17 | 1.23 | |||||
| RMSD | 1.84 | 1.77 | 1.80 | |||||