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S22 results

Density functional: M05

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 -0.10 0.29
2 02 02a -1 2 4.989 0.32 0.62
3 03 03a -1 2 18.753 -0.86 0.02
4 04 04a -1 2 16.062 -1.11 -0.07
5 05 05a -1 2 20.641 -2.09 -0.56
6 06 06a 06b -1 1 1 16.934 -2.21 -0.41
7 07 07a 07b -1 1 1 16.66 -2.66 -0.71
8 08 08a -1 2 0.527 -0.17 0.24
9 09 09a -1 2 1.472 -0.42 0.41
10 10 10a 10b -1 1 1 1.448 -0.92 0.16
11 11 11a -1 2 2.654 -3.32 -0.53
12 12 12a -1 2 4.255 -3.68 -0.96
13 13 13a -1 2 9.805 -4.84 -0.83
14 14 14a 14b -1 1 1 4.524 -5.37 -1.48
15 15 15a 15b -1 1 1 11.73 -7.68 -2.21
16 16 16a 16b -1 1 1 1.496 -0.17 0.31
17 17 17a 17b -1 1 1 3.275 -0.52 0.48
18 18 18a 18b -1 1 1 2.312 -0.76 0.33
19 19 19a 19b -1 1 1 4.541 -1.30 -0.13
20 20 20a 20b -1 1 1 2.717 -1.87 -0.06
21 21 21a 21b -1 1 1 5.627 -2.91 -0.55
22 22 22a 22b -1 1 1 7.097 -2.14 -0.14
MD -2.03 -0.26
MAD 2.06 0.52
RMSD 2.81 0.72