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PNICO23 results

Density functional: r2SCAN-2c

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

# Systems Stoichiometry Ref. r2SCAN-2c
1 1 1a 1b -1 1 1 1.43 0.09
2 2 2a 2b -1 1 1 8.02 3.91
3 3 3a 3b -1 1 1 0.64 0.76
4 4 4a 4b -1 1 1 4.26 2.29
5 5 5a 5b -1 1 1 2.86 0.10
6 6 6a 6b -1 1 1 1.32 -0.12
7 7 7a 7b -1 1 1 4.29 1.48
8 8 8a 8b -1 1 1 2.63 0.25
9 9 9a 9b -1 1 1 4.91 1.60
10 10 10a 10b -1 1 1 2.21 0.01
11 11 11a 11b -1 1 1 1.40 0.01
12 12 12a 12b -1 1 1 2.62 0.49
13 13 13a 13b -1 1 1 3.98 0.21
14 14 14a 14b -1 1 1 4.10 0.51
15 15 15a 15b -1 1 1 4.34 0.07
16 16 16a 16b -1 1 1 1.78 0.13
17 17 17a 17b -1 1 1 7.10 0.68
18 18 18a 18b -1 1 1 2.35 0.27
19 19 19a 19b -1 1 1 5.95 1.04
20 20 20a 20b -1 1 1 8.18 -0.10
21 21 21a 21b -1 1 1 4.92 0.30
22 22 22a 22b -1 1 1 8.03 0.66
23 23 23a 23b -1 1 1 10.97 1.16
MD 0.69
MAD 0.71
RMSD 1.14