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S22 results

Density functional: PW91P86

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)
1 01 01a -1 2 3.133 0.76 1.11
2 02 02a -1 2 4.989 1.40 1.69
3 03 03a -1 2 18.753 2.04 3.01
4 04 04a -1 2 16.062 0.96 1.99
5 05 05a -1 2 20.641 0.29 1.57
6 06 06a 06b -1 1 1 16.934 0.71 2.15
7 07 07a 07b -1 1 1 16.66 0.09 1.68
8 08 08a -1 2 0.527 0.05 0.32
9 09 09a -1 2 1.472 -0.21 0.66
10 10 10a 10b -1 1 1 1.448 -0.52 0.25
11 11 11a -1 2 2.654 -2.75 -0.73
12 12 12a -1 2 4.255 -3.04 -0.82
13 13 13a -1 2 9.805 -4.22 -1.00
14 14 14a 14b -1 1 1 4.524 -4.35 -1.40
15 15 15a 15b -1 1 1 11.73 -6.61 -2.13
16 16 16a 16b -1 1 1 1.496 0.24 0.62
17 17 17a 17b -1 1 1 3.275 0.04 0.86
18 18 18a 18b -1 1 1 2.312 -0.37 0.43
19 19 19a 19b -1 1 1 4.541 -0.65 0.45
20 20 20a 20b -1 1 1 2.717 -1.37 -0.08
21 21 21a 21b -1 1 1 5.627 -2.02 -0.30
22 22 22a 22b -1 1 1 7.097 -1.29 0.28
MD -0.95 0.48
MAD 1.54 1.07
RMSD 2.28 1.31