Density functional: PWPB95
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 | -0.21 | -0.16 | -0.22 |
2 | A0 | A2 | -1 | 1 | 8.50 | -0.03 | -0.01 | -0.08 |
3 | T1 | T0 | -1 | 1 | 2.94 | 0.01 | 0.06 | 0.03 |
4 | T1 | T2 | -1 | 1 | 6.22 | 1.02 | 1.07 | 1.06 |
5 | T1 | T3 | -1 | 1 | 7.19 | 1.08 | 1.13 | 1.12 |
6 | arg2 | arg0 | -1 | 1 | 2.38 | 0.17 | 0.03 | 0.19 |
7 | his1 | his2 | -1 | 1 | 1.19 | -0.28 | -0.01 | -0.05 |
8 | his1 | his0 | -1 | 1 | 0.79 | -0.06 | -0.10 | -0.04 |
9 | his1 | his3 | -1 | 1 | 7.05 | -0.14 | -0.29 | -0.21 |
10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 0.46 | 0.35 | 0.42 |
11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 0.57 | 0.58 | 0.58 |
12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 0.62 | 0.56 | 0.58 |
13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 3.70 | 3.67 | 3.64 |
14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 1.78 | 1.68 | 1.80 |
15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | -0.54 | -0.92 | -0.60 |
16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -1.45 | -1.64 | -1.37 |
17 | s4o42 | s4o41 | -1 | 1 | 11.20 | 0.01 | 0.08 | 0.13 |
18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | -0.60 | -0.44 | -0.61 |
19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 0.61 | 0.75 | 0.47 |
20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | 0.52 | 0.79 | 0.33 |
MD | 0.36 | 0.36 | 0.36 | |||||
MAD | 0.69 | 0.72 | 0.68 | |||||
RMSD | 1.09 | 1.11 | 1.07 |