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S22 results

Density functional: M062X

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 0.07 0.12
2 02 02a -1 2 4.989 0.22 0.24
3 03 03a -1 2 18.753 0.68 0.75
4 04 04a -1 2 16.062 -0.13 -0.01
5 05 05a -1 2 20.641 -0.87 -0.48
6 06 06a 06b -1 1 1 16.934 -1.18 -0.75
7 07 07a 07b -1 1 1 16.66 -1.50 -0.99
8 08 08a -1 2 0.527 -0.11 -0.04
9 09 09a -1 2 1.472 -0.02 0.09
10 10 10a 10b -1 1 1 1.448 -0.16 0.09
11 11 11a -1 2 2.654 -0.26 0.26
12 12 12a -1 2 4.255 -0.32 0.06
13 13 13a -1 2 9.805 -0.00 0.60
14 14 14a 14b -1 1 1 4.524 -0.30 0.38
15 15 15a 15b -1 1 1 11.73 0.37 1.22
16 16 16a 16b -1 1 1 1.496 -0.14 -0.07
17 17 17a 17b -1 1 1 3.275 0.35 0.49
18 18 18a 18b -1 1 1 2.312 -0.02 0.17
19 19 19a 19b -1 1 1 4.541 0.20 0.35
20 20 20a 20b -1 1 1 2.717 -0.51 -0.06
21 21 21a 21b -1 1 1 5.627 -0.76 -0.19
22 22 22a 22b -1 1 1 7.097 -0.47 0.03
MD -0.22 0.10
MAD 0.39 0.34
RMSD 0.55 0.47