Density functional: TPSS0
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 | -0.28 | -0.23 | -0.30 |
2 | A0 | A2 | -1 | 1 | 8.50 | -0.30 | -0.26 | -0.42 |
3 | T1 | T0 | -1 | 1 | 2.94 | -0.04 | 0.05 | 0.08 |
4 | T1 | T2 | -1 | 1 | 6.22 | 1.57 | 1.69 | 1.73 |
5 | T1 | T3 | -1 | 1 | 7.19 | 1.67 | 1.78 | 1.83 |
6 | arg2 | arg0 | -1 | 1 | 2.38 | 0.73 | 0.52 | 0.90 |
7 | his1 | his2 | -1 | 1 | 1.19 | -1.69 | -1.08 | -1.20 |
8 | his1 | his0 | -1 | 1 | 0.79 | 0.14 | 0.10 | 0.16 |
9 | his1 | his3 | -1 | 1 | 7.05 | 0.20 | -0.10 | -0.09 |
10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 0.72 | 0.47 | 0.68 |
11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 0.51 | 0.53 | 0.61 |
12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 0.69 | 0.51 | 0.61 |
13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 4.78 | 4.70 | 4.54 |
14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 2.31 | 2.11 | 2.27 |
15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | 0.82 | 0.07 | 0.51 |
16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -0.34 | -0.80 | -0.17 |
17 | s4o42 | s4o41 | -1 | 1 | 11.20 | 1.11 | 1.17 | 1.37 |
18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | -1.50 | -1.24 | -1.68 |
19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 1.14 | 1.33 | 0.90 |
20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | 0.53 | 0.95 | 0.07 |
MD | 0.64 | 0.61 | 0.62 | |||||
MAD | 1.05 | 0.98 | 1.01 | |||||
RMSD | 1.49 | 1.43 | 1.44 |