Density functional: τHCTH
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 | -0.53 | -0.36 | -0.63 |
2 | A0 | A2 | -1 | 1 | 8.50 | -0.89 | -0.72 | -1.23 |
3 | T1 | T0 | -1 | 1 | 2.94 | -0.26 | -0.03 | -0.07 |
4 | T1 | T2 | -1 | 1 | 6.22 | 1.76 | 2.00 | 2.01 |
5 | T1 | T3 | -1 | 1 | 7.19 | 1.92 | 2.16 | 2.16 |
6 | arg2 | arg0 | -1 | 1 | 2.38 | 1.05 | 0.81 | 1.37 |
7 | his1 | his2 | -1 | 1 | 1.19 | -2.81 | -1.96 | -2.02 |
8 | his1 | his0 | -1 | 1 | 0.79 | 0.25 | 0.15 | 0.22 |
9 | his1 | his3 | -1 | 1 | 7.05 | 0.04 | -0.46 | -0.42 |
10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 0.45 | 0.09 | 0.53 |
11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 0.33 | 0.35 | 0.63 |
12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 0.44 | 0.23 | 0.47 |
13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 7.14 | 7.03 | 6.74 |
14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 3.17 | 2.78 | 3.53 |
15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | 0.83 | -0.35 | 0.83 |
16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -5.77 | -6.37 | -4.00 |
17 | s4o42 | s4o41 | -1 | 1 | 11.20 | -0.21 | -0.03 | 1.86 |
18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | -1.02 | -0.68 | -1.37 |
19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 1.12 | 1.77 | -0.24 |
20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | -1.29 | -0.27 | -3.25 |
MD | 0.29 | 0.31 | 0.36 | |||||
MAD | 1.56 | 1.43 | 1.68 | |||||
RMSD | 2.41 | 2.41 | 2.33 |