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UPU23 results

Density functional: revPBE

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 8.09 -0.10 0.12
2 2p 1b -1 1 2.97 8.71 1.15 0.73
3 2p 1c -1 1 8.90 5.84 0.38 0.52
4 2p 1g -1 1 2.22 3.64 -0.05 0.30
5 2p 1p -1 1 2.02 5.52 0.67 0.15
6 2p 2a -1 1 3.14 -0.05 -0.56 0.03
7 2p 5z -1 1 0.57 12.35 0.26 -0.29
8 2p 6p -1 1 3.32 -0.85 -0.21 -0.18
9 2p 7a -1 1 7.26 3.72 0.92 1.57
10 2p aa -1 1 3.96 5.18 -0.39 0.86
11 2p 1e -1 1 11.13 1.72 0.63 1.16
12 2p 0a -1 1 4.82 1.03 1.08 1.09
13 2p 1f -1 1 14.41 -0.98 -1.05 -0.58
14 2p 9a -1 1 5.15 2.90 -0.10 0.62
15 2p 4b -1 1 5.48 0.25 0.07 -0.05
16 2p 3a -1 1 6.84 -1.78 -0.20 -0.19
17 2p 7p -1 1 3.90 -1.16 -0.46 -0.34
18 2p 8d -1 1 6.43 -0.25 0.14 0.48
19 2p 3d -1 1 5.42 -1.26 0.19 0.61
20 2p 0b -1 1 6.70 1.25 -0.78 -0.75
21 2p 1m -1 1 5.60 -0.45 0.10 0.05
22 2p 2h -1 1 10.42 -2.75 -0.42 0.07
23 2p 3b -1 1 6.09 -0.53 -0.05 0.11
MD 2.18 0.05 0.26
MAD 3.05 0.43 0.47
RMSD 4.39 0.56 0.62