Density functional: TPSS
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 | -0.47 | -0.53 |
2 | A0 | A2 | -1 | 1 | 8.50 | -0.80 | -0.81 | -0.91 |
3 | T1 | T0 | -1 | 1 | 2.94 | -0.28 | -0.19 | -0.17 |
4 | T1 | T2 | -1 | 1 | 6.22 | 1.72 | 1.84 | 1.88 |
5 | T1 | T3 | -1 | 1 | 7.19 | 1.87 | 1.99 | 2.03 |
6 | arg2 | arg0 | -1 | 1 | 2.38 | 1.35 | 1.20 | 1.52 |
7 | his1 | his2 | -1 | 1 | 1.19 | -2.15 | -1.54 | -1.61 |
8 | his1 | his0 | -1 | 1 | 0.79 | 0.14 | 0.12 | 0.17 |
9 | his1 | his3 | -1 | 1 | 7.05 | -0.10 | -0.47 | -0.39 |
10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 1.04 | 0.77 | 0.98 |
11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 1.16 | 1.23 | 1.25 |
12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 1.02 | 0.83 | 0.92 |
13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 5.66 | 5.56 | 5.42 |
14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 2.15 | 1.91 | 2.09 |
15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | 0.45 | -0.43 | 0.13 |
16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -6.00 | -6.49 | -5.90 |
17 | s4o42 | s4o41 | -1 | 1 | 11.20 | 0.47 | 0.48 | 0.66 |
18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | -1.73 | -1.45 | -1.89 |
19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 0.22 | 0.39 | 0.01 |
20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | -2.01 | -1.64 | -2.43 |
MD | 0.18 | 0.14 | 0.16 | |||||
MAD | 1.54 | 1.49 | 1.54 | |||||
RMSD | 2.21 | 2.20 | 2.19 |