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PNICO23 results

Density functional: B3P86

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 -1.22 -0.38 0.19
2 2 2a 2b -1 1 1 8.02 1.38 2.28 3.60
3 3 3a 3b -1 1 1 0.64 -1.05 -0.09 0.45
4 4 4a 4b -1 1 1 4.26 -0.32 0.80 1.94
5 5 5a 5b -1 1 1 2.86 -3.20 -0.48 0.83
6 6 6a 6b -1 1 1 1.32 -1.48 -0.45 0.03
7 7 7a 7b -1 1 1 4.29 -0.60 0.39 1.43
8 8 8a 8b -1 1 1 2.63 -1.49 -0.51 0.35
9 9 9a 9b -1 1 1 4.91 -1.29 0.45 1.66
10 10 10a 10b -1 1 1 2.21 -1.49 -0.54 0.22
11 11 11a 11b -1 1 1 1.40 -1.27 -0.39 0.32
12 12 12a 12b -1 1 1 2.62 -1.09 -0.12 0.84
13 13 13a 13b -1 1 1 3.98 -1.06 -0.04 -0.26
14 14 14a 14b -1 1 1 4.10 -0.77 0.03 0.97
15 15 15a 15b -1 1 1 4.34 -1.02 -0.02 -0.27
16 16 16a 16b -1 1 1 1.78 -1.05 -0.15 -0.02
17 17 17a 17b -1 1 1 7.10 -0.58 0.51 0.81
18 18 18a 18b -1 1 1 2.35 -1.03 -0.23 0.00
19 19 19a 19b -1 1 1 5.95 -0.52 0.60 0.89
20 20 20a 20b -1 1 1 8.18 -0.75 0.38 0.72
21 21 21a 21b -1 1 1 4.92 -0.90 0.14 0.37
22 22 22a 22b -1 1 1 8.03 -1.29 0.40 0.64
23 23 23a 23b -1 1 1 10.97 -1.52 0.73 1.05
MD -1.03 0.14 0.73
MAD 1.15 0.44 0.78
RMSD 1.27 0.63 1.11