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PArel results

Density functional: TPSS

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 -0.51 -0.47 -0.53
2 A0 A2 -1 1 8.50 -0.80 -0.81 -0.91
3 T1 T0 -1 1 2.94 -0.28 -0.19 -0.17
4 T1 T2 -1 1 6.22 1.72 1.84 1.88
5 T1 T3 -1 1 7.19 1.87 1.99 2.03
6 arg2 arg0 -1 1 2.38 1.35 1.20 1.52
7 his1 his2 -1 1 1.19 -2.15 -1.54 -1.61
8 his1 his0 -1 1 0.79 0.14 0.12 0.17
9 his1 his3 -1 1 7.05 -0.10 -0.47 -0.39
10 sugar0 sugar2 -1 1 2.98 1.04 0.77 0.98
11 sugar0 sugar4 -1 1 3.41 1.16 1.23 1.25
12 sugar0 sugar3 -1 1 3.21 1.02 0.83 0.92
13 aminocoohbz2 aminocoohbz1 -1 1 0.60 5.66 5.56 5.42
14 aminocoohbz2 aminocoohbz3 -1 1 7.21 2.15 1.91 2.09
15 h4p2o71 h4p2o72 -1 1 2.36 0.45 -0.43 0.13
16 h2s2o71 h2s2o72 -1 1 17.88 -6.00 -6.49 -5.90
17 s4o42 s4o41 -1 1 11.20 0.47 0.48 0.66
18 c2h2f41 c2h2f42 -1 1 1.27 -1.73 -1.45 -1.89
19 c2cl43 c2cl42 -1 1 2.47 0.22 0.39 0.01
20 c2cl43 c2cl41 -1 1 2.15 -2.01 -1.64 -2.43
MD 0.18 0.14 0.16
MAD 1.54 1.49 1.54
RMSD 2.21 2.20 2.19