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UPU23 results

Density functional: mPW1LYP

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)
1 2p 1a -1 1 4.87 6.40 1.39
2 2p 1b -1 1 2.97 6.30 1.80
3 2p 1c -1 1 8.90 4.64 1.44
4 2p 1g -1 1 2.22 2.51 0.15
5 2p 1p -1 1 2.02 4.08 1.02
6 2p 2a -1 1 3.14 0.26 -0.12
7 2p 5z -1 1 0.57 7.83 0.61
8 2p 6p -1 1 3.32 -0.46 0.04
9 2p 7a -1 1 7.26 2.93 1.09
10 2p aa -1 1 3.96 3.52 -0.07
11 2p 1e -1 1 11.13 1.16 0.35
12 2p 0a -1 1 4.82 1.35 1.38
13 2p 1f -1 1 14.41 -0.39 -0.49
14 2p 9a -1 1 5.15 2.14 0.20
15 2p 4b -1 1 5.48 0.34 0.27
16 2p 3a -1 1 6.84 -0.43 0.56
17 2p 7p -1 1 3.90 -0.75 -0.27
18 2p 8d -1 1 6.43 -0.14 0.13
19 2p 3d -1 1 5.42 -0.94 -0.18
20 2p 0b -1 1 6.70 1.02 -0.03
21 2p 1m -1 1 5.60 0.88 1.08
22 2p 2h -1 1 10.42 -0.87 0.57
23 2p 3b -1 1 6.09 0.03 0.28
MD 1.80 0.49
MAD 2.15 0.59
RMSD 3.09 0.79