Density functional: rPW86PBE
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 | -0.49 | -0.53 |
2 | A0 | A2 | -1 | 1 | 8.50 | -0.67 | -0.66 | -0.76 |
3 | T1 | T0 | -1 | 1 | 2.94 | -0.30 | -0.23 | -0.21 |
4 | T1 | T2 | -1 | 1 | 6.22 | 1.49 | 1.59 | 1.62 |
5 | T1 | T3 | -1 | 1 | 7.19 | 1.62 | 1.72 | 1.75 |
6 | arg2 | arg0 | -1 | 1 | 2.38 | 0.58 | 0.44 | 0.71 |
7 | his1 | his2 | -1 | 1 | 1.19 | -1.76 | -1.24 | -1.32 |
8 | his1 | his0 | -1 | 1 | 0.79 | 0.04 | 0.03 | 0.07 |
9 | his1 | his3 | -1 | 1 | 7.05 | -0.22 | -0.47 | -0.45 |
10 | sugar0 | sugar2 | -1 | 1 | 2.98 | -0.18 | -0.39 | -0.24 |
11 | sugar0 | sugar4 | -1 | 1 | 3.41 | -0.29 | -0.27 | -0.22 |
12 | sugar0 | sugar3 | -1 | 1 | 3.21 | -0.26 | -0.42 | -0.35 |
13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 6.40 | 6.32 | 6.20 |
14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 2.11 | 1.94 | 2.05 |
15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | -0.76 | -1.37 | -1.02 |
16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -8.25 | -8.64 | -8.19 |
17 | s4o42 | s4o41 | -1 | 1 | 11.20 | -1.94 | -1.94 | -1.81 |
18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | 0.92 | 1.13 | 0.79 |
19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | -0.47 | -0.35 | -0.63 |
20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | -2.47 | -2.19 | -2.80 |
MD | -0.25 | -0.28 | -0.27 | |||||
MAD | 1.56 | 1.59 | 1.59 | |||||
RMSD | 2.59 | 2.64 | 2.57 |