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S22 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 01 01a -1 2 3.133 -0.85 0.35 0.11
2 02 02a -1 2 4.989 -0.28 0.68 0.43
3 03 03a -1 2 18.753 -1.23 1.68 1.66
4 04 04a -1 2 16.062 -2.23 0.86 0.66
5 05 05a -1 2 20.641 -3.17 0.58 0.50
6 06 06a 06b -1 1 1 16.934 -2.85 1.50 1.43
7 07 07a 07b -1 1 1 16.66 -3.75 0.94 0.83
8 08 08a -1 2 0.527 -0.55 0.39 0.30
9 09 09a -1 2 1.472 -1.92 0.67 0.19
10 10 10a 10b -1 1 1 1.448 -2.04 0.37 0.20
11 11 11a -1 2 2.654 -6.25 -0.09 0.61
12 12 12a -1 2 4.255 -7.08 -0.46 0.12
13 13 13a -1 2 9.805 -10.25 -0.70 -0.48
14 14 14a 14b -1 1 1 4.524 -9.69 -0.82 0.14
15 15 15a 15b -1 1 1 11.73 -15.36 -2.11 -1.51
16 16 16a 16b -1 1 1 1.496 -0.46 0.71 0.60
17 17 17a 17b -1 1 1 3.275 -1.73 0.83 0.57
18 18 18a 18b -1 1 1 2.312 -1.94 0.59 0.36
19 19 19a 19b -1 1 1 4.541 -2.72 0.54 0.41
20 20 20a 20b -1 1 1 2.717 -3.50 0.42 0.34
21 21 21a 21b -1 1 1 5.627 -5.07 0.27 0.16
22 22 22a 22b -1 1 1 7.097 -4.76 -0.12 -0.54
MD -3.99 0.32 0.32
MAD 3.99 0.71 0.55
RMSD 5.42 0.86 0.70