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S22 results

Density functional: PBE0

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 -0.29 0.30 0.23
2 02 02a -1 2 4.989 0.15 0.61 0.50
3 03 03a -1 2 18.753 0.38 1.78 1.76
4 04 04a -1 2 16.062 -0.57 1.03 0.94
5 05 05a -1 2 20.641 -1.31 0.89 0.81
6 06 06a 06b -1 1 1 16.934 -1.39 1.22 1.17
7 07 07a 07b -1 1 1 16.66 -2.01 0.82 0.74
8 08 08a -1 2 0.527 -0.49 0.16 0.09
9 09 09a -1 2 1.472 -1.12 0.18 0.12
10 10 10a 10b -1 1 1 1.448 -1.34 0.18 0.12
11 11 11a -1 2 2.654 -4.36 -0.26 0.12
12 12 12a -1 2 4.255 -4.72 -0.60 -0.32
13 13 13a -1 2 9.805 -6.33 -0.27 -0.36
14 14 14a 14b -1 1 1 4.524 -6.55 -0.81 -0.28
15 15 15a 15b -1 1 1 11.73 -9.38 -1.18 -1.03
16 16 16a 16b -1 1 1 1.496 -0.27 0.43 0.40
17 17 17a 17b -1 1 1 3.275 -0.86 0.67 0.48
18 18 18a 18b -1 1 1 2.312 -1.18 0.41 0.26
19 19 19a 19b -1 1 1 4.541 -1.23 0.49 0.51
20 20 20a 20b -1 1 1 2.717 -2.33 0.20 0.19
21 21 21a 21b -1 1 1 5.627 -3.21 0.16 0.15
22 22 22a 22b -1 1 1 7.097 -2.75 0.10 -0.08
MD -2.33 0.30 0.30
MAD 2.37 0.58 0.48
RMSD 3.38 0.72 0.64