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PNICO23 results

Density functional: B97-D3

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. D3(0) D3(BJ)
1 1 1a 1b -1 1 1 1.43 -0.13 0.40
2 2 2a 2b -1 1 1 8.02 0.41 2.69
3 3 3a 3b -1 1 1 0.64 0.16 0.71
4 4 4a 4b -1 1 1 4.26 0.23 1.90
5 5 5a 5b -1 1 1 2.86 -0.26 0.91
6 6 6a 6b -1 1 1 1.32 -0.18 0.22
7 7 7a 7b -1 1 1 4.29 -0.19 1.35
8 8 8a 8b -1 1 1 2.63 -0.59 0.42
9 9 9a 9b -1 1 1 4.91 -0.12 1.51
10 10 10a 10b -1 1 1 2.21 -0.47 0.33
11 11 11a 11b -1 1 1 1.40 -0.25 0.48
12 12 12a 12b -1 1 1 2.62 -0.42 0.83
13 13 13a 13b -1 1 1 3.98 0.03 -0.17
14 14 14a 14b -1 1 1 4.10 -0.56 0.73
15 15 15a 15b -1 1 1 4.34 -0.07 -0.29
16 16 16a 16b -1 1 1 1.78 -0.07 0.12
17 17 17a 17b -1 1 1 7.10 -0.28 0.40
18 18 18a 18b -1 1 1 2.35 -0.04 0.24
19 19 19a 19b -1 1 1 5.95 -0.04 0.68
20 20 20a 20b -1 1 1 8.18 -1.00 -0.27
21 21 21a 21b -1 1 1 4.92 -0.22 0.17
22 22 22a 22b -1 1 1 8.03 -0.20 0.32
23 23 23a 23b -1 1 1 10.97 -0.18 0.57
MD -0.19 0.62
MAD 0.26 0.68
RMSD 0.34 0.92