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S22 results

Density functional: PBEhPBE

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 -0.06 0.54 0.39
2 02 02a -1 2 4.989 0.53 1.03 0.83
3 03 03a -1 2 18.753 0.09 1.73 1.42
4 04 04a -1 2 16.062 -0.74 1.03 0.71
5 05 05a -1 2 20.641 -1.60 0.72 0.48
6 06 06a 06b -1 1 1 16.934 -1.14 1.49 1.34
7 07 07a 07b -1 1 1 16.66 -1.92 0.97 0.76
8 08 08a -1 2 0.527 -0.43 0.07 0.10
9 09 09a -1 2 1.472 -1.15 0.34 0.04
10 10 10a 10b -1 1 1 1.448 -1.33 0.18 0.10
11 11 11a -1 2 2.654 -4.22 -0.45 0.52
12 12 12a -1 2 4.255 -4.78 -0.79 -0.12
13 13 13a -1 2 9.805 -6.81 -1.00 -0.61
14 14 14a 14b -1 1 1 4.524 -6.40 -0.97 0.27
15 15 15a 15b -1 1 1 11.73 -9.77 -1.71 -1.04
16 16 16a 16b -1 1 1 1.496 -0.29 0.39 0.36
17 17 17a 17b -1 1 1 3.275 -0.83 0.64 0.45
18 18 18a 18b -1 1 1 2.312 -1.18 0.33 0.21
19 19 19a 19b -1 1 1 4.541 -1.60 0.33 0.19
20 20 20a 20b -1 1 1 2.717 -2.44 0.02 0.10
21 21 21a 21b -1 1 1 5.627 -3.37 -0.13 -0.02
22 22 22a 22b -1 1 1 7.097 -2.88 0.03 -0.24
MD -2.38 0.22 0.28
MAD 2.43 0.68 0.47
RMSD 3.47 0.85 0.61