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S22 results

Density functional: mPW1PW91

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 -0.74 0.07 -0.04
2 02 02a -1 2 4.989 -0.32 0.33 0.17
3 03 03a -1 2 18.753 -0.44 1.56 1.51
4 04 04a -1 2 16.062 -1.45 0.79 0.63
5 05 05a -1 2 20.641 -2.22 0.71 0.61
6 06 06a 06b -1 1 1 16.934 -2.36 1.08 1.02
7 07 07a 07b -1 1 1 16.66 -3.09 0.63 0.54
8 08 08a -1 2 0.527 -0.69 0.12 0.06
9 09 09a -1 2 1.472 -1.72 0.10 -0.04
10 10 10a 10b -1 1 1 1.448 -1.82 0.17 0.08
11 11 11a -1 2 2.654 -5.42 -0.11 0.55
12 12 12a -1 2 4.255 -5.87 -0.40 0.11
13 13 13a -1 2 9.805 -7.94 0.07 0.13
14 14 14a 14b -1 1 1 4.524 -7.98 -0.47 0.43
15 15 15a 15b -1 1 1 11.73 -11.45 -0.54 -0.13
16 16 16a 16b -1 1 1 1.496 -0.58 0.34 0.29
17 17 17a 17b -1 1 1 3.275 -1.43 0.60 0.38
18 18 18a 18b -1 1 1 2.312 -1.71 0.37 0.19
19 19 19a 19b -1 1 1 4.541 -1.86 0.54 0.53
20 20 20a 20b -1 1 1 2.717 -3.03 0.25 0.25
21 21 21a 21b -1 1 1 5.627 -4.17 0.19 0.21
22 22 22a 22b -1 1 1 7.097 -3.76 -0.01 -0.26
MD -3.18 0.29 0.33
MAD 3.18 0.43 0.37
RMSD 4.27 0.56 0.51