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S22 results

Density functional: HCTH

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 -0.72 0.37 0.52
2 02 02a -1 2 4.989 -0.63 0.29 0.38
3 03 03a -1 2 18.753 -4.06 -1.00 -0.29
4 04 04a -1 2 16.062 -4.08 -0.86 -0.52
5 05 05a -1 2 20.641 -5.13 -1.42 -0.79
6 06 06a 06b -1 1 1 16.934 -4.63 -0.40 0.31
7 07 07a 07b -1 1 1 16.66 -5.33 -0.75 -0.13
8 08 08a -1 2 0.527 0.04 0.86 0.89
9 09 09a -1 2 1.472 -1.20 1.50 1.06
10 10 10a 10b -1 1 1 1.448 -1.63 0.75 0.63
11 11 11a -1 2 2.654 -5.87 0.32 0.39
12 12 12a -1 2 4.255 -6.69 0.23 0.02
13 13 13a -1 2 9.805 -9.41 0.59 -0.02
14 14 14a 14b -1 1 1 4.524 -9.57 -0.50 -0.58
15 15 15a 15b -1 1 1 11.73 -14.99 -1.14 -1.76
16 16 16a 16b -1 1 1 1.496 -0.23 0.93 0.88
17 17 17a 17b -1 1 1 3.275 -1.44 1.12 1.05
18 18 18a 18b -1 1 1 2.312 -1.53 0.97 0.86
19 19 19a 19b -1 1 1 4.541 -2.65 0.79 0.72
20 20 20a 20b -1 1 1 2.717 -3.16 0.66 0.72
21 21 21a 21b -1 1 1 5.627 -4.76 0.31 0.71
22 22 22a 22b -1 1 1 7.097 -4.78 -0.17 -0.32
MD -4.20 0.16 0.22
MAD 4.21 0.72 0.61
RMSD 5.50 0.81 0.73