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UPU23 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 2p 1a -1 1 4.87 8.52 -0.81 -0.39
2 2p 1b -1 1 2.97 9.21 0.14 0.02
3 2p 1c -1 1 8.90 6.59 0.34 0.47
4 2p 1g -1 1 2.22 3.86 -0.25 0.22
5 2p 1p -1 1 2.02 5.81 0.22 -0.33
6 2p 2a -1 1 3.14 0.14 -0.32 0.30
7 2p 5z -1 1 0.57 12.79 -1.48 -1.53
8 2p 6p -1 1 3.32 -0.86 0.03 -0.19
9 2p 7a -1 1 7.26 3.90 0.89 1.61
10 2p aa -1 1 3.96 5.03 -0.63 0.67
11 2p 1e -1 1 11.13 1.38 0.42 1.04
12 2p 0a -1 1 4.82 0.92 1.20 1.07
13 2p 1f -1 1 14.41 -0.30 -0.42 0.09
14 2p 9a -1 1 5.15 2.85 -0.33 0.42
15 2p 4b -1 1 5.48 0.49 0.18 0.13
16 2p 3a -1 1 6.84 -1.49 0.23 0.07
17 2p 7p -1 1 3.90 -1.26 -0.40 -0.46
18 2p 8d -1 1 6.43 -0.52 0.26 0.41
19 2p 3d -1 1 5.42 -1.17 0.35 0.78
20 2p 0b -1 1 6.70 1.46 -0.77 -0.86
21 2p 1m -1 1 5.60 -0.36 0.18 0.22
22 2p 2h -1 1 10.42 -2.59 0.18 0.74
23 2p 3b -1 1 6.09 -0.09 0.18 0.44
MD 2.36 -0.03 0.21
MAD 3.11 0.44 0.54
RMSD 4.57 0.57 0.69