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UPU23 results

Density functional: SCAN

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 1.91 -0.49 -0.20
2 2p 1b -1 1 2.97 2.71 0.20 0.50
3 2p 1c -1 1 8.90 1.64 -0.41 -0.02
4 2p 1g -1 1 2.22 0.39 -0.68 -0.53
5 2p 1p -1 1 2.02 1.58 -0.04 0.08
6 2p 2a -1 1 3.14 -0.67 -0.68 -0.66
7 2p 5z -1 1 0.57 2.02 -1.73 -1.26
8 2p 6p -1 1 3.32 -0.28 -0.18 -0.17
9 2p 7a -1 1 7.26 1.03 0.43 0.49
10 2p aa -1 1 3.96 0.58 -0.42 -0.42
11 2p 1e -1 1 11.13 -0.13 -0.19 -0.22
12 2p 0a -1 1 4.82 0.46 0.39 0.40
13 2p 1f -1 1 14.41 -1.02 -1.27 -1.15
14 2p 9a -1 1 5.15 0.17 -0.39 -0.35
15 2p 4b -1 1 5.48 0.09 -0.18 -0.10
16 2p 3a -1 1 6.84 -0.33 -0.07 -0.05
17 2p 7p -1 1 3.90 -0.56 -0.31 -0.34
18 2p 8d -1 1 6.43 -0.73 -0.32 -0.39
19 2p 3d -1 1 5.42 -0.85 -0.27 -0.36
20 2p 0b -1 1 6.70 0.11 -0.77 -0.57
21 2p 1m -1 1 5.60 0.25 0.50 0.39
22 2p 2h -1 1 10.42 -1.02 -0.09 -0.21
23 2p 3b -1 1 6.09 -0.10 -0.04 -0.01
MD 0.32 -0.30 -0.22
MAD 0.81 0.44 0.39
RMSD 1.07 0.59 0.49