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S22 results

Density functional: r2SCAN-3c

Reference values and deviations (result - reference) of the respective functional in kcal/mol.

# Systems Stoichiometry Ref. r2SCAN-3c
1 01 01a -1 2 3.133 -0.25
2 02 02a -1 2 4.989 0.02
3 03 03a -1 2 18.753 0.27
4 04 04a -1 2 16.062 -0.29
5 05 05a -1 2 20.641 -0.98
6 06 06a 06b -1 1 1 16.934 -0.36
7 07 07a 07b -1 1 1 16.66 -0.72
8 08 08a -1 2 0.527 0.05
9 09 09a -1 2 1.472 -0.13
10 10 10a 10b -1 1 1 1.448 0.01
11 11 11a -1 2 2.654 0.25
12 12 12a -1 2 4.255 0.17
13 13 13a -1 2 9.805 0.96
14 14 14a 14b -1 1 1 4.524 0.08
15 15 15a 15b -1 1 1 11.73 0.72
16 16 16a 16b -1 1 1 1.496 0.13
17 17 17a 17b -1 1 1 3.275 0.69
18 18 18a 18b -1 1 1 2.312 0.40
19 19 19a 19b -1 1 1 4.541 0.20
20 20 20a 20b -1 1 1 2.717 0.01
21 21 21a 21b -1 1 1 5.627 0.29
22 22 22a 22b -1 1 1 7.097 -0.41
MD 0.05
MAD 0.34
RMSD 0.44