Density functional: B97-2
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 | -0.32 | -0.14 | -0.42 |
2 | A0 | A2 | -1 | 1 | 8.50 | -0.34 | -0.21 | -0.69 |
3 | T1 | T0 | -1 | 1 | 2.94 | -0.07 | 0.10 | 0.13 |
4 | T1 | T2 | -1 | 1 | 6.22 | 1.60 | 1.77 | 1.86 |
5 | T1 | T3 | -1 | 1 | 7.19 | 1.70 | 1.87 | 1.95 |
6 | arg2 | arg0 | -1 | 1 | 2.38 | 0.27 | -0.14 | 0.62 |
7 | his1 | his2 | -1 | 1 | 1.19 | -1.64 | -0.87 | -0.92 |
8 | his1 | his0 | -1 | 1 | 0.79 | 0.18 | 0.01 | 0.15 |
9 | his1 | his3 | -1 | 1 | 7.05 | 0.12 | -0.44 | -0.32 |
10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 0.10 | -0.25 | 0.21 |
11 | sugar0 | sugar4 | -1 | 1 | 3.41 | -0.11 | -0.01 | 0.23 |
12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 0.16 | 0.01 | 0.22 |
13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 5.58 | 5.50 | 5.17 |
14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 2.69 | 2.35 | 3.07 |
15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | 0.15 | -1.26 | 0.18 |
16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -1.79 | -2.44 | -0.10 |
17 | s4o42 | s4o41 | -1 | 1 | 11.20 | 0.41 | 0.70 | 2.44 |
18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | 0.06 | 0.55 | -0.34 |
19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 1.55 | 2.09 | 0.18 |
20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | 0.46 | 1.45 | -1.58 |
MD | 0.54 | 0.53 | 0.60 | |||||
MAD | 0.97 | 1.11 | 1.04 | |||||
RMSD | 1.63 | 1.71 | 1.65 |