back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to UPU23 main page   back to B97-2 main page

UPU23 results

Density functional: B97-2

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 7.15 0.37 0.93
2 2p 1b -1 1 2.97 7.58 1.39 1.54
3 2p 1c -1 1 8.90 5.26 0.82 1.02
4 2p 1g -1 1 2.22 2.80 -0.40 0.06
5 2p 1p -1 1 2.02 4.85 0.60 0.49
6 2p 2a -1 1 3.14 -0.04 -0.52 -0.08
7 2p 5z -1 1 0.57 9.77 -0.04 -0.03
8 2p 6p -1 1 3.32 -0.73 -0.11 -0.12
9 2p 7a -1 1 7.26 3.09 0.66 1.29
10 2p aa -1 1 3.96 4.28 -0.48 0.81
11 2p 1e -1 1 11.13 1.57 0.53 0.83
12 2p 0a -1 1 4.82 1.05 1.05 0.85
13 2p 1f -1 1 14.41 -0.63 -0.84 -0.42
14 2p 9a -1 1 5.15 2.24 -0.33 0.43
15 2p 4b -1 1 5.48 0.29 0.15 0.06
16 2p 3a -1 1 6.84 -0.97 0.33 0.33
17 2p 7p -1 1 3.90 -0.96 -0.30 -0.14
18 2p 8d -1 1 6.43 -0.28 0.17 0.23
19 2p 3d -1 1 5.42 -1.08 -0.00 0.40
20 2p 0b -1 1 6.70 1.04 -0.46 -0.35
21 2p 1m -1 1 5.60 0.21 0.57 0.67
22 2p 2h -1 1 10.42 -1.72 0.30 0.42
23 2p 3b -1 1 6.09 -0.19 0.14 0.39
MD 1.94 0.16 0.42
MAD 2.51 0.46 0.52
RMSD 3.66 0.56 0.66