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PNICO23 results

Density functional: MN12L

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(BJ)
1 1 1a 1b -1 1 1 1.43 -0.31 0.23
2 2 2a 2b -1 1 1 8.02 0.42 1.09
3 3 3a 3b -1 1 1 0.64 -0.51 0.11
4 4 4a 4b -1 1 1 4.26 -0.99 -0.13
5 5 5a 5b -1 1 1 2.86 -1.38 0.56
6 6 6a 6b -1 1 1 1.32 -0.51 0.10
7 7 7a 7b -1 1 1 4.29 -0.76 -0.06
8 8 8a 8b -1 1 1 2.63 -0.64 0.05
9 9 9a 9b -1 1 1 4.91 -0.42 0.61
10 10 10a 10b -1 1 1 2.21 -0.65 0.05
11 11 11a 11b -1 1 1 1.40 -0.83 -0.17
12 12 12a 12b -1 1 1 2.62 -0.77 -0.03
13 13 13a 13b -1 1 1 3.98 -0.58 -0.45
14 14 14a 14b -1 1 1 4.10 -0.50 0.10
15 15 15a 15b -1 1 1 4.34 -0.45 -0.33
16 16 16a 16b -1 1 1 1.78 -0.17 0.08
17 17 17a 17b -1 1 1 7.10 -0.19 0.09
18 18 18a 18b -1 1 1 2.35 -0.61 -0.36
19 19 19a 19b -1 1 1 5.95 -0.57 -0.28
20 20 20a 20b -1 1 1 8.18 -0.38 -0.06
21 21 21a 21b -1 1 1 4.92 -0.10 0.19
22 22 22a 22b -1 1 1 8.03 -0.13 0.28
23 23 23a 23b -1 1 1 10.97 -0.18 0.35
MD -0.49 0.09
MAD 0.52 0.25
RMSD 0.60 0.35