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UPU23 results

Density functional: mPWLYP

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 6.80 1.09 1.25
2 2p 1b -1 1 2.97 6.82 1.17 1.05
3 2p 1c -1 1 8.90 4.83 0.70 0.88
4 2p 1g -1 1 2.22 3.04 0.52 0.75
5 2p 1p -1 1 2.02 4.38 0.82 0.57
6 2p 2a -1 1 3.14 0.28 0.06 0.35
7 2p 5z -1 1 0.57 9.20 0.38 0.33
8 2p 6p -1 1 3.32 -0.69 -0.25 -0.32
9 2p 7a -1 1 7.26 3.31 1.55 1.90
10 2p aa -1 1 3.96 4.08 0.94 1.44
11 2p 1e -1 1 11.13 1.08 0.62 0.90
12 2p 0a -1 1 4.82 1.27 1.33 1.32
13 2p 1f -1 1 14.41 -0.66 -0.87 -0.55
14 2p 9a -1 1 5.15 2.46 0.68 1.00
15 2p 4b -1 1 5.48 0.17 -0.14 -0.13
16 2p 3a -1 1 6.84 -1.03 -0.11 -0.14
17 2p 7p -1 1 3.90 -0.91 -0.38 -0.43
18 2p 8d -1 1 6.43 -0.20 0.35 0.45
19 2p 3d -1 1 5.42 -0.98 0.08 0.23
20 2p 0b -1 1 6.70 0.90 -0.68 -0.64
21 2p 1m -1 1 5.60 0.24 0.68 0.62
22 2p 2h -1 1 10.42 -1.65 0.21 0.42
23 2p 3b -1 1 6.09 -0.33 -0.15 -0.05
MD 1.84 0.37 0.49
MAD 2.41 0.60 0.68
RMSD 3.45 0.73 0.83