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PArel results

Density functional: τHCTH

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 -0.53 -0.36 -0.63
2 A0 A2 -1 1 8.50 -0.89 -0.72 -1.23
3 T1 T0 -1 1 2.94 -0.26 -0.03 -0.07
4 T1 T2 -1 1 6.22 1.76 2.00 2.01
5 T1 T3 -1 1 7.19 1.92 2.16 2.16
6 arg2 arg0 -1 1 2.38 1.05 0.81 1.37
7 his1 his2 -1 1 1.19 -2.81 -1.96 -2.02
8 his1 his0 -1 1 0.79 0.25 0.15 0.22
9 his1 his3 -1 1 7.05 0.04 -0.46 -0.42
10 sugar0 sugar2 -1 1 2.98 0.45 0.09 0.53
11 sugar0 sugar4 -1 1 3.41 0.33 0.35 0.63
12 sugar0 sugar3 -1 1 3.21 0.44 0.23 0.47
13 aminocoohbz2 aminocoohbz1 -1 1 0.60 7.14 7.03 6.74
14 aminocoohbz2 aminocoohbz3 -1 1 7.21 3.17 2.78 3.53
15 h4p2o71 h4p2o72 -1 1 2.36 0.83 -0.35 0.83
16 h2s2o71 h2s2o72 -1 1 17.88 -5.77 -6.37 -4.00
17 s4o42 s4o41 -1 1 11.20 -0.21 -0.03 1.86
18 c2h2f41 c2h2f42 -1 1 1.27 -1.02 -0.68 -1.37
19 c2cl43 c2cl42 -1 1 2.47 1.12 1.77 -0.24
20 c2cl43 c2cl41 -1 1 2.15 -1.29 -0.27 -3.25
MD 0.29 0.31 0.36
MAD 1.56 1.43 1.68
RMSD 2.41 2.41 2.33