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UPU23 results

Density functional: τHCTHhyb

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 6.10 0.70 1.03
2 2p 1b -1 1 2.97 6.38 1.32 1.19
3 2p 1c -1 1 8.90 4.55 0.78 0.96
4 2p 1g -1 1 2.22 2.46 -0.07 0.33
5 2p 1p -1 1 2.02 3.86 0.39 0.19
6 2p 2a -1 1 3.14 0.03 -0.29 0.11
7 2p 5z -1 1 0.57 7.82 -0.07 -0.36
8 2p 6p -1 1 3.32 -0.64 -0.22 -0.23
9 2p 7a -1 1 7.26 2.86 1.04 1.56
10 2p aa -1 1 3.96 3.60 0.03 1.07
11 2p 1e -1 1 11.13 1.11 0.40 0.77
12 2p 0a -1 1 4.82 1.00 0.94 0.99
13 2p 1f -1 1 14.41 -0.46 -0.71 -0.31
14 2p 9a -1 1 5.15 1.94 0.03 0.57
15 2p 4b -1 1 5.48 0.28 0.09 0.08
16 2p 3a -1 1 6.84 -0.76 0.19 0.16
17 2p 7p -1 1 3.90 -0.87 -0.34 -0.30
18 2p 8d -1 1 6.43 -0.38 0.10 0.18
19 2p 3d -1 1 5.42 -0.88 0.07 0.30
20 2p 0b -1 1 6.70 0.77 -0.58 -0.50
21 2p 1m -1 1 5.60 0.31 0.67 0.68
22 2p 2h -1 1 10.42 -1.37 0.33 0.58
23 2p 3b -1 1 6.09 -0.13 0.13 0.24
MD 1.64 0.21 0.40
MAD 2.11 0.41 0.55
RMSD 3.05 0.55 0.68