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PNICO23 results

Density functional: B98

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) D3(BJ)
1 1 1a 1b -1 1 1 1.43 -0.70 0.17 0.84
2 2 2a 2b -1 1 1 8.02 0.45 1.42 5.05
3 3 3a 3b -1 1 1 0.64 -0.50 0.40 1.09
4 4 4a 4b -1 1 1 4.26 -0.47 0.66 3.12
5 5 5a 5b -1 1 1 2.86 -2.51 0.20 1.21
6 6 6a 6b -1 1 1 1.32 -0.91 0.13 0.51
7 7 7a 7b -1 1 1 4.29 -0.68 0.37 2.65
8 8 8a 8b -1 1 1 2.63 -1.12 -0.13 1.29
9 9 9a 9b -1 1 1 4.91 -1.30 0.43 2.70
10 10 10a 10b -1 1 1 2.21 -1.03 -0.11 1.00
11 11 11a 11b -1 1 1 1.40 -0.84 -0.00 1.00
12 12 12a 12b -1 1 1 2.62 -0.86 0.07 1.89
13 13 13a 13b -1 1 1 3.98 -0.61 0.46 0.15
14 14 14a 14b -1 1 1 4.10 -0.72 0.12 2.00
15 15 15a 15b -1 1 1 4.34 -0.55 0.47 0.15
16 16 16a 16b -1 1 1 1.78 -0.52 0.35 0.48
17 17 17a 17b -1 1 1 7.10 -0.67 0.57 1.07
18 18 18a 18b -1 1 1 2.35 -0.53 0.32 0.57
19 19 19a 19b -1 1 1 5.95 -0.60 0.59 1.14
20 20 20a 20b -1 1 1 8.18 -0.70 0.53 1.10
21 21 21a 21b -1 1 1 4.92 -0.54 0.50 0.84
22 22 22a 22b -1 1 1 8.03 -1.04 0.73 1.07
23 23 23a 23b -1 1 1 10.97 -1.48 0.88 1.35
MD -0.80 0.40 1.40
MAD 0.84 0.42 1.40
RMSD 0.95 0.52 1.77