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S22 results

Density functional: X3LYP

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 -0.43 0.39 0.27
2 02 02a -1 2 4.989 0.12 0.77 0.60
3 03 03a -1 2 18.753 -0.48 1.57 1.52
4 04 04a -1 2 16.062 -1.21 1.05 0.90
5 05 05a -1 2 20.641 -1.86 0.99 0.98
6 06 06a 06b -1 1 1 16.934 -2.35 1.04 1.03
7 07 07a 07b -1 1 1 16.66 -2.93 0.77 0.70
8 08 08a -1 2 0.527 -0.59 0.25 0.14
9 09 09a -1 2 1.472 -1.52 0.56 0.16
10 10 10a 10b -1 1 1 1.448 -1.79 0.21 0.10
11 11 11a -1 2 2.654 -5.68 -0.47 0.32
12 12 12a -1 2 4.255 -5.94 -0.45 0.12
13 13 13a -1 2 9.805 -7.58 0.32 0.56
14 14 14a 14b -1 1 1 4.524 -8.31 -0.92 0.17
15 15 15a 15b -1 1 1 11.73 -11.45 -0.59 0.01
16 16 16a 16b -1 1 1 1.496 -0.56 0.39 0.32
17 17 17a 17b -1 1 1 3.275 -1.43 0.58 0.37
18 18 18a 18b -1 1 1 2.312 -1.70 0.36 0.19
19 19 19a 19b -1 1 1 4.541 -2.09 0.29 0.34
20 20 20a 20b -1 1 1 2.717 -3.16 -0.00 0.11
21 21 21a 21b -1 1 1 5.627 -4.42 -0.21 -0.05
22 22 22a 22b -1 1 1 7.097 -3.39 0.37 0.10
MD -3.12 0.33 0.41
MAD 3.14 0.57 0.41
RMSD 4.27 0.67 0.56