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UPU23 results

Density functional: B98

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 5.90 1.20 0.97
2 2p 1b -1 1 2.97 6.05 1.84 1.04
3 2p 1c -1 1 8.90 4.32 1.39 0.85
4 2p 1g -1 1 2.22 2.31 0.17 0.21
5 2p 1p -1 1 2.02 3.75 0.98 0.22
6 2p 2a -1 1 3.14 -0.02 -0.39 0.03
7 2p 5z -1 1 0.57 7.27 0.49 -0.62
8 2p 6p -1 1 3.32 -0.61 -0.15 -0.21
9 2p 7a -1 1 7.26 2.76 1.03 1.46
10 2p aa -1 1 3.96 3.46 0.08 0.96
11 2p 1e -1 1 11.13 1.29 0.56 0.93
12 2p 0a -1 1 4.82 1.14 1.22 1.10
13 2p 1f -1 1 14.41 -0.54 -0.55 -0.42
14 2p 9a -1 1 5.15 1.84 -0.02 0.50
15 2p 4b -1 1 5.48 0.26 0.25 0.05
16 2p 3a -1 1 6.84 -0.66 0.29 0.24
17 2p 7p -1 1 3.90 -0.79 -0.38 -0.23
18 2p 8d -1 1 6.43 -0.20 -0.03 0.32
19 2p 3d -1 1 5.42 -0.93 -0.27 0.22
20 2p 0b -1 1 6.70 0.72 -0.22 -0.50
21 2p 1m -1 1 5.60 0.51 0.73 0.87
22 2p 2h -1 1 10.42 -1.19 0.11 0.66
23 2p 3b -1 1 6.09 -0.18 0.04 0.19
MD 1.58 0.36 0.38
MAD 2.03 0.54 0.56
RMSD 2.90 0.73 0.68