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UPU23 results

Density functional: TPSSh

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 6.38 0.25 0.50
2 2p 1b -1 1 2.97 7.02 0.96 0.91
3 2p 1c -1 1 8.90 5.06 0.67 0.89
4 2p 1g -1 1 2.22 2.86 0.15 0.45
5 2p 1p -1 1 2.02 4.03 0.23 -0.01
6 2p 2a -1 1 3.14 -0.07 -0.31 0.02
7 2p 5z -1 1 0.57 9.37 -0.12 -0.03
8 2p 6p -1 1 3.32 -0.54 -0.06 -0.15
9 2p 7a -1 1 7.26 2.89 1.00 1.41
10 2p aa -1 1 3.96 3.63 0.22 0.84
11 2p 1e -1 1 11.13 0.95 0.43 0.76
12 2p 0a -1 1 4.82 0.83 0.93 0.89
13 2p 1f -1 1 14.41 -0.38 -0.58 -0.24
14 2p 9a -1 1 5.15 2.03 0.09 0.48
15 2p 4b -1 1 5.48 0.44 0.13 0.14
16 2p 3a -1 1 6.84 -0.91 0.10 0.04
17 2p 7p -1 1 3.90 -1.01 -0.44 -0.50
18 2p 8d -1 1 6.43 -0.54 0.04 0.14
19 2p 3d -1 1 5.42 -1.06 0.06 0.22
20 2p 0b -1 1 6.70 1.04 -0.62 -0.58
21 2p 1m -1 1 5.60 0.32 0.78 0.72
22 2p 2h -1 1 10.42 -1.55 0.44 0.66
23 2p 3b -1 1 6.09 -0.02 0.17 0.28
MD 1.77 0.20 0.34
MAD 2.30 0.38 0.47
RMSD 3.38 0.49 0.60