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UPU23 results

Density functional: DSD-BLYP

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 2.76 0.48 0.51
2 2p 1b -1 1 2.97 3.03 0.88 0.74
3 2p 1c -1 1 8.90 2.12 0.53 0.53
4 2p 1g -1 1 2.22 1.20 0.11 0.25
5 2p 1p -1 1 2.02 2.10 0.60 0.51
6 2p 2a -1 1 3.14 -0.15 -0.29 -0.13
7 2p 5z -1 1 0.57 3.13 -0.21 -0.46
8 2p 6p -1 1 3.32 -0.22 -0.03 -0.03
9 2p 7a -1 1 7.26 1.69 0.91 1.10
10 2p aa -1 1 3.96 1.50 -0.03 0.36
11 2p 1e -1 1 11.13 0.74 0.43 0.58
12 2p 0a -1 1 4.82 1.12 1.08 1.10
13 2p 1f -1 1 14.41 -0.38 -0.50 -0.33
14 2p 9a -1 1 5.15 0.93 0.12 0.32
15 2p 4b -1 1 5.48 0.25 0.16 0.15
16 2p 3a -1 1 6.84 -0.08 0.33 0.33
17 2p 7p -1 1 3.90 -0.38 -0.14 -0.12
18 2p 8d -1 1 6.43 -0.19 0.02 0.05
19 2p 3d -1 1 5.42 -0.44 -0.03 0.08
20 2p 0b -1 1 6.70 0.40 -0.17 -0.17
21 2p 1m -1 1 5.60 0.86 1.01 1.02
22 2p 2h -1 1 10.42 -0.34 0.39 0.50
23 2p 3b -1 1 6.09 0.27 0.39 0.43
MD 0.87 0.26 0.32
MAD 1.06 0.38 0.43
RMSD 1.42 0.50 0.53