Density functional: PBE
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 | -0.50 | -0.49 | -0.51 |
2 | A0 | A2 | -1 | 1 | 8.50 | -0.77 | -0.78 | -0.86 |
3 | T1 | T0 | -1 | 1 | 2.94 | -0.12 | -0.07 | -0.03 |
4 | T1 | T2 | -1 | 1 | 6.22 | 1.91 | 1.99 | 2.04 |
5 | T1 | T3 | -1 | 1 | 7.19 | 2.06 | 2.14 | 2.19 |
6 | arg2 | arg0 | -1 | 1 | 2.38 | 1.52 | 1.41 | 1.66 |
7 | his1 | his2 | -1 | 1 | 1.19 | -2.41 | -1.94 | -2.02 |
8 | his1 | his0 | -1 | 1 | 0.79 | 0.32 | 0.33 | 0.35 |
9 | his1 | his3 | -1 | 1 | 7.05 | -0.07 | -0.28 | -0.29 |
10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 1.05 | 0.86 | 1.01 |
11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 1.35 | 1.37 | 1.43 |
12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 1.05 | 0.90 | 0.98 |
13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 6.87 | 6.80 | 6.68 |
14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 3.40 | 3.25 | 3.34 |
15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | 0.17 | -0.36 | -0.08 |
16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -5.92 | -6.27 | -5.84 |
17 | s4o42 | s4o41 | -1 | 1 | 11.20 | -0.39 | -0.41 | -0.24 |
18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | -2.17 | -2.00 | -2.32 |
19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 1.30 | 1.37 | 1.15 |
20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | -2.81 | -2.61 | -3.14 |
MD | 0.29 | 0.26 | 0.27 | |||||
MAD | 1.81 | 1.78 | 1.81 | |||||
RMSD | 2.54 | 2.53 | 2.53 |