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PNICO23 results

Density functional: BPBE

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 -1.95 -0.58 0.29
2 2 2a 2b -1 1 1 8.02 2.35 3.82 6.39
3 3 3a 3b -1 1 1 0.64 -1.64 -0.17 0.71
4 4 4a 4b -1 1 1 4.26 -0.49 1.33 3.31
5 5 5a 5b -1 1 1 2.86 -4.33 0.05 1.69
6 6 6a 6b -1 1 1 1.32 -2.20 -0.52 0.11
7 7 7a 7b -1 1 1 4.29 -1.05 0.61 2.46
8 8 8a 8b -1 1 1 2.63 -2.40 -0.78 0.63
9 9 9a 9b -1 1 1 4.91 -2.02 0.82 2.82
10 10 10a 10b -1 1 1 2.21 -2.32 -0.78 0.42
11 11 11a 11b -1 1 1 1.40 -1.96 -0.58 0.55
12 12 12a 12b -1 1 1 2.62 -1.88 -0.31 1.31
13 13 13a 13b -1 1 1 3.98 -2.01 -0.25 -0.63
14 14 14a 14b -1 1 1 4.10 -1.57 -0.26 1.43
15 15 15a 15b -1 1 1 4.34 -2.07 -0.37 -0.77
16 16 16a 16b -1 1 1 1.78 -1.90 -0.42 -0.23
17 17 17a 17b -1 1 1 7.10 -1.66 0.25 0.87
18 18 18a 18b -1 1 1 2.35 -1.81 -0.51 -0.09
19 19 19a 19b -1 1 1 5.95 -1.24 0.64 1.27
20 20 20a 20b -1 1 1 8.18 -2.47 -0.53 0.14
21 21 21a 21b -1 1 1 4.92 -2.04 -0.28 0.10
22 22 22a 22b -1 1 1 8.03 -2.78 0.12 0.53
23 23 23a 23b -1 1 1 10.97 -3.22 0.61 1.20
MD -1.86 0.08 1.07
MAD 2.06 0.63 1.21
RMSD 2.19 0.97 1.85