Density functional: BP86
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 | -0.45 | -0.56 |
2 | A0 | A2 | -1 | 1 | 8.50 | -0.83 | -0.83 | -0.98 |
3 | T1 | T0 | -1 | 1 | 2.94 | -0.17 | -0.04 | -0.04 |
4 | T1 | T2 | -1 | 1 | 6.22 | 1.78 | 1.94 | 1.96 |
5 | T1 | T3 | -1 | 1 | 7.19 | 1.92 | 2.08 | 2.11 |
6 | arg2 | arg0 | -1 | 1 | 2.38 | 1.50 | 1.25 | 1.68 |
7 | his1 | his2 | -1 | 1 | 1.19 | -2.56 | -1.77 | -1.84 |
8 | his1 | his0 | -1 | 1 | 0.79 | 0.31 | 0.24 | 0.35 |
9 | his1 | his3 | -1 | 1 | 7.05 | -0.01 | -0.55 | -0.36 |
10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 0.96 | 0.59 | 0.86 |
11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 1.19 | 1.30 | 1.28 |
12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 0.91 | 0.68 | 0.78 |
13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 6.86 | 6.73 | 6.59 |
14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 3.30 | 2.96 | 3.26 |
15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | 0.39 | -0.91 | -0.01 |
16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -6.15 | -6.81 | -5.97 |
17 | s4o42 | s4o41 | -1 | 1 | 11.20 | -0.90 | -0.83 | -0.60 |
18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | -2.07 | -1.66 | -2.24 |
19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 0.70 | 1.01 | 0.36 |
20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | -3.12 | -2.49 | -3.71 |
MD | 0.17 | 0.12 | 0.15 | |||||
MAD | 1.81 | 1.76 | 1.78 | |||||
RMSD | 2.56 | 2.53 | 2.53 |