Density functional: revPBE
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 | -0.48 | -0.26 | -0.48 |
2 | A0 | A2 | -1 | 1 | 8.50 | -0.77 | -0.56 | -0.95 |
3 | T1 | T0 | -1 | 1 | 2.94 | -0.31 | -0.03 | -0.04 |
4 | T1 | T2 | -1 | 1 | 6.22 | 1.69 | 1.98 | 2.02 |
5 | T1 | T3 | -1 | 1 | 7.19 | 1.82 | 2.11 | 2.15 |
6 | arg2 | arg0 | -1 | 1 | 2.38 | 0.74 | 0.43 | 1.19 |
7 | his1 | his2 | -1 | 1 | 1.19 | -1.93 | -0.92 | -1.25 |
8 | his1 | his0 | -1 | 1 | 0.79 | 0.27 | 0.13 | 0.28 |
9 | his1 | his3 | -1 | 1 | 7.05 | -0.14 | -0.74 | -0.69 |
10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 0.39 | -0.03 | 0.44 |
11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 0.58 | 0.61 | 0.89 |
12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 0.49 | 0.24 | 0.45 |
13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 6.18 | 6.05 | 5.68 |
14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 2.26 | 1.80 | 2.14 |
15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | -0.45 | -1.87 | -1.03 |
16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -7.30 | -8.02 | -7.02 |
17 | s4o42 | s4o41 | -1 | 1 | 11.20 | -0.42 | -0.19 | -0.03 |
18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | 0.36 | 0.77 | -0.13 |
19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 1.12 | 1.95 | 0.91 |
20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | -2.09 | -0.80 | -2.82 |
MD | 0.10 | 0.13 | 0.08 | |||||
MAD | 1.49 | 1.47 | 1.53 | |||||
RMSD | 2.40 | 2.48 | 2.35 |