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S22 results

Density functional: TPSSh

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 -0.73 0.03 -0.05
2 02 02a -1 2 4.989 -0.20 0.41 0.27
3 03 03a -1 2 18.753 -0.60 1.31 1.24
4 04 04a -1 2 16.062 -1.65 0.48 0.34
5 05 05a -1 2 20.641 -2.52 0.30 0.23
6 06 06a 06b -1 1 1 16.934 -2.45 0.89 0.86
7 07 07a 07b -1 1 1 16.66 -3.24 0.40 0.31
8 08 08a -1 2 0.527 -0.64 0.21 0.10
9 09 09a -1 2 1.472 -1.70 0.08 -0.07
10 10 10a 10b -1 1 1 1.448 -1.88 0.06 -0.00
11 11 11a -1 2 2.654 -5.51 -0.24 0.33
12 12 12a -1 2 4.255 -5.99 -0.58 -0.21
13 13 13a -1 2 9.805 -8.31 -0.41 -0.48
14 14 14a 14b -1 1 1 4.524 -8.06 -0.66 0.13
15 15 15a 15b -1 1 1 11.73 -11.85 -1.15 -0.91
16 16 16a 16b -1 1 1 1.496 -0.59 0.32 0.27
17 17 17a 17b -1 1 1 3.275 -1.48 0.52 0.27
18 18 18a 18b -1 1 1 2.312 -1.76 0.27 0.10
19 19 19a 19b -1 1 1 4.541 -2.05 0.20 0.25
20 20 20a 20b -1 1 1 2.717 -3.11 0.06 0.14
21 21 21a 21b -1 1 1 5.627 -4.27 -0.01 0.05
22 22 22a 22b -1 1 1 7.097 -3.98 -0.33 -0.54
MD -3.30 0.10 0.12
MAD 3.30 0.40 0.33
RMSD 4.41 0.53 0.45