Density functional: revTPSS
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 | -0.47 | -0.40 | -0.49 |
2 | A0 | A2 | -1 | 1 | 8.50 | -0.67 | -0.61 | -0.78 |
3 | T1 | T0 | -1 | 1 | 2.94 | -0.22 | -0.13 | -0.12 |
4 | T1 | T2 | -1 | 1 | 6.22 | 1.89 | 2.00 | 2.04 |
5 | T1 | T3 | -1 | 1 | 7.19 | 2.06 | 2.16 | 2.20 |
6 | arg2 | arg0 | -1 | 1 | 2.38 | 1.06 | 0.80 | 1.22 |
7 | his1 | his2 | -1 | 1 | 1.19 | -1.54 | -0.96 | -1.07 |
8 | his1 | his0 | -1 | 1 | 0.79 | 0.07 | -0.01 | 0.09 |
9 | his1 | his3 | -1 | 1 | 7.05 | -0.41 | -0.71 | -0.67 |
10 | sugar0 | sugar2 | -1 | 1 | 2.98 | 1.37 | 1.15 | 1.32 |
11 | sugar0 | sugar4 | -1 | 1 | 3.41 | 1.55 | 1.57 | 1.64 |
12 | sugar0 | sugar3 | -1 | 1 | 3.21 | 1.41 | 1.26 | 1.32 |
13 | aminocoohbz2 | aminocoohbz1 | -1 | 1 | 0.60 | 4.97 | 4.90 | 4.75 |
14 | aminocoohbz2 | aminocoohbz3 | -1 | 1 | 7.21 | 1.31 | 1.12 | 1.25 |
15 | h4p2o71 | h4p2o72 | -1 | 1 | 2.36 | 0.03 | -0.71 | -0.26 |
16 | h2s2o71 | h2s2o72 | -1 | 1 | 17.88 | -5.46 | -5.89 | -5.37 |
17 | s4o42 | s4o41 | -1 | 1 | 11.20 | 2.20 | 2.30 | 2.37 |
18 | c2h2f41 | c2h2f42 | -1 | 1 | 1.27 | -1.74 | -1.45 | -1.89 |
19 | c2cl43 | c2cl42 | -1 | 1 | 2.47 | 1.20 | 1.45 | 1.02 |
20 | c2cl43 | c2cl41 | -1 | 1 | 2.15 | -0.36 | 0.13 | -0.73 |
MD | 0.41 | 0.40 | 0.39 | |||||
MAD | 1.50 | 1.48 | 1.53 | |||||
RMSD | 2.05 | 2.08 | 2.04 |