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S22 results

Density functional: B1LYP

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 -0.83 0.09 -0.01
2 02 02a -1 2 4.989 -0.33 0.43 0.24
3 03 03a -1 2 18.753 -1.41 0.97 0.97
4 04 04a -1 2 16.062 -2.03 0.58 0.46
5 05 05a -1 2 20.641 -2.73 0.61 0.58
6 06 06a 06b -1 1 1 16.934 -3.33 0.54 0.61
7 07 07a 07b -1 1 1 16.66 -3.94 0.24 0.29
8 08 08a -1 2 0.527 -0.84 -0.02 0.01
9 09 09a -1 2 1.472 -1.99 0.16 -0.01
10 10 10a 10b -1 1 1 1.448 -2.21 0.04 -0.01
11 11 11a -1 2 2.654 -6.53 -0.71 0.48
12 12 12a -1 2 4.255 -6.82 -0.72 0.30
13 13 13a -1 2 9.805 -8.73 0.16 0.83
14 14 14a 14b -1 1 1 4.524 -9.43 -1.11 0.52
15 15 15a 15b -1 1 1 11.73 -12.96 -0.74 0.51
16 16 16a 16b -1 1 1 1.496 -0.83 0.21 0.18
17 17 17a 17b -1 1 1 3.275 -1.90 0.35 0.22
18 18 18a 18b -1 1 1 2.312 -2.13 0.17 0.06
19 19 19a 19b -1 1 1 4.541 -2.58 0.26 0.29
20 20 20a 20b -1 1 1 2.717 -3.74 -0.06 0.05
21 21 21a 21b -1 1 1 5.627 -5.16 -0.32 -0.10
22 22 22a 22b -1 1 1 7.097 -4.15 0.09 -0.10
MD -3.85 0.06 0.29
MAD 3.85 0.39 0.31
RMSD 4.98 0.50 0.41