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UPU23 results

Density functional: MPW1B95

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 4.27 0.55 0.65
2 2p 1b -1 1 2.97 5.14 1.62 1.31
3 2p 1c -1 1 8.90 4.13 1.51 1.47
4 2p 1g -1 1 2.22 2.29 0.48 0.79
5 2p 1p -1 1 2.02 2.86 0.37 0.25
6 2p 2a -1 1 3.14 -0.17 -0.39 -0.10
7 2p 5z -1 1 0.57 5.64 0.20 -0.13
8 2p 6p -1 1 3.32 -0.41 -0.10 -0.21
9 2p 7a -1 1 7.26 2.28 1.01 1.40
10 2p aa -1 1 3.96 1.53 -0.97 -0.10
11 2p 1e -1 1 11.13 1.24 0.72 1.18
12 2p 0a -1 1 4.82 1.06 0.99 1.04
13 2p 1f -1 1 14.41 0.10 -0.13 0.13
14 2p 9a -1 1 5.15 1.35 0.04 0.45
15 2p 4b -1 1 5.48 0.74 0.58 0.50
16 2p 3a -1 1 6.84 0.03 0.69 0.57
17 2p 7p -1 1 3.90 -0.78 -0.37 -0.45
18 2p 8d -1 1 6.43 -0.27 0.12 0.24
19 2p 3d -1 1 5.42 -0.53 0.17 0.28
20 2p 0b -1 1 6.70 0.70 -0.25 -0.36
21 2p 1m -1 1 5.60 0.85 1.09 1.12
22 2p 2h -1 1 10.42 -0.54 0.67 0.90
23 2p 3b -1 1 6.09 0.57 0.76 0.73
MD 1.40 0.41 0.51
MAD 1.63 0.60 0.62
RMSD 2.31 0.74 0.76