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PNICO23 results

Density functional: BP86

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 -1.45 -0.32 0.43
2 2 2a 2b -1 1 1 8.02 2.87 4.08 6.14
3 3 3a 3b -1 1 1 0.64 -1.21 0.04 0.77
4 4 4a 4b -1 1 1 4.26 0.21 1.70 3.35
5 5 5a 5b -1 1 1 2.86 -3.56 0.08 1.54
6 6 6a 6b -1 1 1 1.32 -1.77 -0.39 0.17
7 7 7a 7b -1 1 1 4.29 -0.25 1.09 2.64
8 8 8a 8b -1 1 1 2.63 -1.67 -0.34 0.86
9 9 9a 9b -1 1 1 4.91 -1.16 1.16 2.85
10 10 10a 10b -1 1 1 2.21 -1.73 -0.46 0.57
11 11 11a 11b -1 1 1 1.40 -1.45 -0.29 0.67
12 12 12a 12b -1 1 1 2.62 -1.20 0.10 1.47
13 13 13a 13b -1 1 1 3.98 -1.19 0.21 -0.15
14 14 14a 14b -1 1 1 4.10 -0.82 0.26 1.66
15 15 15a 15b -1 1 1 4.34 -1.35 0.02 -0.37
16 16 16a 16b -1 1 1 1.78 -1.34 -0.13 -0.01
17 17 17a 17b -1 1 1 7.10 -0.70 0.82 1.24
18 18 18a 18b -1 1 1 2.35 -1.20 -0.13 0.17
19 19 19a 19b -1 1 1 5.95 -0.28 1.25 1.66
20 20 20a 20b -1 1 1 8.18 -1.53 0.02 0.48
21 21 21a 21b -1 1 1 4.92 -1.22 0.20 0.46
22 22 22a 22b -1 1 1 8.03 -1.81 0.52 0.77
23 23 23a 23b -1 1 1 10.97 -2.11 0.99 1.33
MD -1.13 0.45 1.25
MAD 1.39 0.63 1.30
RMSD 1.58 1.07 1.88