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PArel results

Density functional: TPSS0

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 -0.28 -0.23 -0.30
2 A0 A2 -1 1 8.50 -0.30 -0.26 -0.42
3 T1 T0 -1 1 2.94 -0.04 0.05 0.08
4 T1 T2 -1 1 6.22 1.57 1.69 1.73
5 T1 T3 -1 1 7.19 1.67 1.78 1.83
6 arg2 arg0 -1 1 2.38 0.73 0.52 0.90
7 his1 his2 -1 1 1.19 -1.69 -1.08 -1.20
8 his1 his0 -1 1 0.79 0.14 0.10 0.16
9 his1 his3 -1 1 7.05 0.20 -0.10 -0.09
10 sugar0 sugar2 -1 1 2.98 0.72 0.47 0.68
11 sugar0 sugar4 -1 1 3.41 0.51 0.53 0.61
12 sugar0 sugar3 -1 1 3.21 0.69 0.51 0.61
13 aminocoohbz2 aminocoohbz1 -1 1 0.60 4.78 4.70 4.54
14 aminocoohbz2 aminocoohbz3 -1 1 7.21 2.31 2.11 2.27
15 h4p2o71 h4p2o72 -1 1 2.36 0.82 0.07 0.51
16 h2s2o71 h2s2o72 -1 1 17.88 -0.34 -0.80 -0.17
17 s4o42 s4o41 -1 1 11.20 1.11 1.17 1.37
18 c2h2f41 c2h2f42 -1 1 1.27 -1.50 -1.24 -1.68
19 c2cl43 c2cl42 -1 1 2.47 1.14 1.33 0.90
20 c2cl43 c2cl41 -1 1 2.15 0.53 0.95 0.07
MD 0.64 0.61 0.62
MAD 1.05 0.98 1.01
RMSD 1.49 1.43 1.44