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S22 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 01 01a -1 2 3.133 -0.62 0.10 -0.03
2 02 02a -1 2 4.989 -0.10 0.49 0.31
3 03 03a -1 2 18.753 -0.15 1.77 1.60
4 04 04a -1 2 16.062 -1.19 0.90 0.65
5 05 05a -1 2 20.641 -1.98 0.72 0.51
6 06 06a 06b -1 1 1 16.934 -2.01 1.09 0.95
7 07 07a 07b -1 1 1 16.66 -2.74 0.63 0.44
8 08 08a -1 2 0.527 -0.59 0.01 0.03
9 09 09a -1 2 1.472 -1.50 0.24 -0.05
10 10 10a 10b -1 1 1 1.448 -1.63 0.16 0.02
11 11 11a -1 2 2.654 -4.77 -0.25 0.55
12 12 12a -1 2 4.255 -5.26 -0.50 0.11
13 13 13a -1 2 9.805 -7.30 -0.37 -0.11
14 14 14a 14b -1 1 1 4.524 -7.11 -0.62 0.42
15 15 15a 15b -1 1 1 11.73 -10.59 -1.01 -0.43
16 16 16a 16b -1 1 1 1.496 -0.48 0.33 0.28
17 17 17a 17b -1 1 1 3.275 -1.20 0.55 0.37
18 18 18a 18b -1 1 1 2.312 -1.49 0.32 0.16
19 19 19a 19b -1 1 1 4.541 -1.87 0.42 0.28
20 20 20a 20b -1 1 1 2.717 -2.80 0.12 0.07
21 21 21a 21b -1 1 1 5.627 -3.90 -0.07 -0.06
22 22 22a 22b -1 1 1 7.097 -3.45 -0.03 -0.39
MD -2.85 0.23 0.26
MAD 2.85 0.49 0.35
RMSD 3.88 0.64 0.50