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ICONF results

Density functional: τHCTHhyb

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 N3H5_1 N3H5_2 -1 1 0.90 0.12 0.32 0.17
2 N3H5_1 N3H5_3 -1 1 5.29 -0.00 0.29 0.10
3 N4H6_1 N4H6_2 -1 1 0.13 0.42 0.74 0.46
4 N4H6_1 N4H6_3 -1 1 2.33 0.70 1.07 0.78
5 N3P3H12_1 N3P3H12_2 -1 1 12.16 0.01 0.16 -0.15
6 SI5H12_1 SI5H12_2 -1 1 0.10 -0.43 -0.02 0.27
7 SI5H12_1 SI5H12_3 -1 1 1.03 0.11 -0.00 -0.08
8 SI5H12_1 SI5H12_4 -1 1 3.51 0.30 -0.55 0.05
9 SI6H12_1 SI6H12_2 -1 1 1.69 0.45 0.35 -0.47
10 P7H7_1 P7H7_2 -1 1 1.40 -0.04 0.49 -0.41
11 S4O4_1 S4O4_2 -1 1 4.39 0.59 0.17 0.15
12 S8_1 S8_2 -1 1 9.16 1.97 1.00 -0.56
13 H2S2O7_1 H2S2O7_2 -1 1 0.55 0.02 -0.07 -0.01
14 H2S2O7_1 H2S2O7_3 -1 1 3.55 -0.56 -0.29 -0.10
15 H4P2O7_1 H4P2O7_2 -1 1 1.33 -0.07 -0.16 -0.13
16 H4P2O7_1 H4P2O7_3 -1 1 3.66 -0.22 -0.35 0.19
17 H4P2O7_1 H4P2O7_4 -1 1 4.35 -1.26 -0.72 -0.09
MD 0.12 0.14 0.01
MAD 0.43 0.40 0.25
RMSD 0.66 0.51 0.32