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S22 results

Density functional: B97-D3

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. D3(0) D3(BJ)
1 01 01a -1 2 3.133 -0.06 -0.19
2 02 02a -1 2 4.989 -0.02 -0.17
3 03 03a -1 2 18.753 -0.39 -0.20
4 04 04a -1 2 16.062 -0.67 -0.66
5 05 05a -1 2 20.641 -1.09 -0.88
6 06 06a 06b -1 1 1 16.934 -0.03 0.33
7 07 07a 07b -1 1 1 16.66 -0.60 -0.26
8 08 08a -1 2 0.527 0.05 0.12
9 09 09a -1 2 1.472 0.36 0.18
10 10 10a 10b -1 1 1 1.448 0.07 0.12
11 11 11a -1 2 2.654 -0.14 0.89
12 12 12a -1 2 4.255 -0.39 0.44
13 13 13a -1 2 9.805 -0.35 0.34
14 14 14a 14b -1 1 1 4.524 -0.46 0.89
15 15 15a 15b -1 1 1 11.73 -1.20 -0.07
16 16 16a 16b -1 1 1 1.496 0.30 0.30
17 17 17a 17b -1 1 1 3.275 0.56 0.50
18 18 18a 18b -1 1 1 2.312 0.30 0.29
19 19 19a 19b -1 1 1 4.541 0.32 0.26
20 20 20a 20b -1 1 1 2.717 0.10 0.29
21 21 21a 21b -1 1 1 5.627 0.07 0.29
22 22 22a 22b -1 1 1 7.097 -0.59 -0.61
MD -0.18 0.10
MAD 0.37 0.38
RMSD 0.49 0.45