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S22 results

Density functional: B3PW91

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 -1.27 -0.24 -0.34
2 02 02a -1 2 4.989 -0.82 0.01 -0.16
3 03 03a -1 2 18.753 -1.50 1.20 1.08
4 04 04a -1 2 16.062 -2.45 0.51 0.28
5 05 05a -1 2 20.641 -3.32 0.44 0.31
6 06 06a 06b -1 1 1 16.934 -3.40 1.03 0.93
7 07 07a 07b -1 1 1 16.66 -4.23 0.60 0.41
8 08 08a -1 2 0.527 -1.14 -0.04 -0.18
9 09 09a -1 2 1.472 -2.43 0.10 -0.23
10 10 10a 10b -1 1 1 1.448 -2.46 0.10 -0.05
11 11 11a -1 2 2.654 -6.55 0.38 0.95
12 12 12a -1 2 4.255 -7.06 0.22 0.52
13 13 13a -1 2 9.805 -9.61 0.97 0.64
14 14 14a 14b -1 1 1 4.524 -9.42 0.40 1.17
15 15 15a 15b -1 1 1 11.73 -13.57 0.82 0.80
16 16 16a 16b -1 1 1 1.496 -1.02 0.20 0.10
17 17 17a 17b -1 1 1 3.275 -2.11 0.57 0.23
18 18 18a 18b -1 1 1 2.312 -2.37 0.32 0.06
19 19 19a 19b -1 1 1 4.541 -2.67 0.43 0.42
20 20 20a 20b -1 1 1 2.717 -3.88 0.27 0.26
21 21 21a 21b -1 1 1 5.627 -5.24 0.34 0.30
22 22 22a 22b -1 1 1 7.097 -4.79 0.08 -0.33
MD -4.15 0.40 0.33
MAD 4.15 0.42 0.44
RMSD 5.25 0.53 0.55