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UPU23 results

Density functional: PBE

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 5.31 0.36 0.75
2 2p 1b -1 1 2.97 5.84 0.82 1.15
3 2p 1c -1 1 8.90 4.06 0.41 0.81
4 2p 1g -1 1 2.22 2.45 0.29 0.54
5 2p 1p -1 1 2.02 3.60 0.49 0.48
6 2p 2a -1 1 3.14 -0.12 -0.26 -0.08
7 2p 5z -1 1 0.57 7.51 -0.28 0.26
8 2p 6p -1 1 3.32 -0.72 -0.35 -0.40
9 2p 7a -1 1 7.26 2.80 1.34 1.61
10 2p aa -1 1 3.96 3.34 0.79 1.08
11 2p 1e -1 1 11.13 0.91 0.59 0.69
12 2p 0a -1 1 4.82 0.88 0.96 0.90
13 2p 1f -1 1 14.41 -0.65 -0.85 -0.59
14 2p 9a -1 1 5.15 1.76 0.29 0.53
15 2p 4b -1 1 5.48 0.17 -0.15 -0.07
16 2p 3a -1 1 6.84 -0.99 -0.21 -0.23
17 2p 7p -1 1 3.90 -0.86 -0.39 -0.43
18 2p 8d -1 1 6.43 -0.36 0.18 0.16
19 2p 3d -1 1 5.42 -0.78 0.18 0.25
20 2p 0b -1 1 6.70 0.48 -0.95 -0.78
21 2p 1m -1 1 5.60 -0.20 0.20 0.10
22 2p 2h -1 1 10.42 -1.76 -0.10 -0.09
23 2p 3b -1 1 6.09 -0.15 -0.02 0.11
MD 1.41 0.15 0.29
MAD 1.99 0.46 0.53
RMSD 2.83 0.56 0.66