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S22 results

Density functional: PBE1KCIS

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 -0.25 0.45 0.29
2 02 02a -1 2 4.989 0.14 0.74 0.51
3 03 03a -1 2 18.753 -0.54 1.44 1.03
4 04 04a -1 2 16.062 -1.10 0.98 0.57
5 05 05a -1 2 20.641 -1.83 0.58 0.47
6 06 06a 06b -1 1 1 16.934 -1.89 0.85 0.83
7 07 07a 07b -1 1 1 16.66 -2.49 0.48 0.45
8 08 08a -1 2 0.527 -0.39 0.14 0.18
9 09 09a -1 2 1.472 -1.03 0.72 0.30
10 10 10a 10b -1 1 1 1.448 -1.32 0.23 0.21
11 11 11a -1 2 2.654 -4.53 -0.52 0.37
12 12 12a -1 2 4.255 -4.99 -0.51 -0.06
13 13 13a -1 2 9.805 -6.71 -0.23 -0.11
14 14 14a 14b -1 1 1 4.524 -6.95 -1.07 -0.02
15 15 15a 15b -1 1 1 11.73 -10.11 -1.15 -0.79
16 16 16a 16b -1 1 1 1.496 -0.24 0.51 0.46
17 17 17a 17b -1 1 1 3.275 -0.91 0.75 0.53
18 18 18a 18b -1 1 1 2.312 -1.17 0.44 0.34
19 19 19a 19b -1 1 1 4.541 -1.48 0.75 0.48
20 20 20a 20b -1 1 1 2.717 -2.41 0.07 0.25
21 21 21a 21b -1 1 1 5.627 -3.42 -0.14 0.12
22 22 22a 22b -1 1 1 7.097 -2.95 0.03 -0.12
MD -2.57 0.25 0.29
MAD 2.58 0.58 0.39
RMSD 3.63 0.69 0.46