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S22 results

Density functional: HISS

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 -0.21 0.28 0.13
2 02 02a -1 2 4.989 0.29 0.67 0.50
3 03 03a -1 2 18.753 1.47 2.59 2.45
4 04 04a -1 2 16.062 0.18 1.49 1.30
5 05 05a -1 2 20.641 -0.42 1.43 1.31
6 06 06a 06b -1 1 1 16.934 -0.91 1.27 1.19
7 07 07a 07b -1 1 1 16.66 -1.44 0.92 0.84
8 08 08a -1 2 0.527 -0.46 0.06 -0.04
9 09 09a -1 2 1.472 -0.92 0.13 0.04
10 10 10a 10b -1 1 1 1.448 -1.13 0.16 0.09
11 11 11a -1 2 2.654 -3.96 -0.56 0.21
12 12 12a -1 2 4.255 -4.20 -0.83 -0.24
13 13 13a -1 2 9.805 -5.64 -0.68 -0.39
14 14 14a 14b -1 1 1 4.524 -6.00 -1.24 -0.17
15 15 15a 15b -1 1 1 11.73 -8.22 -1.47 -0.85
16 16 16a 16b -1 1 1 1.496 -0.12 0.46 0.43
17 17 17a 17b -1 1 1 3.275 -0.61 0.64 0.41
18 18 18a 18b -1 1 1 2.312 -0.94 0.38 0.21
19 19 19a 19b -1 1 1 4.541 -0.70 0.74 0.77
20 20 20a 20b -1 1 1 2.717 -1.94 0.22 0.33
21 21 21a 21b -1 1 1 5.627 -2.77 0.07 0.17
22 22 22a 22b -1 1 1 7.097 -2.21 0.18 0.07
MD -1.86 0.31 0.40
MAD 2.03 0.75 0.55
RMSD 2.97 0.97 0.80