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UPU23 results

Density functional: X3LYP

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 6.74 0.81 0.95
2 2p 1b -1 1 2.97 6.71 0.95 0.76
3 2p 1c -1 1 8.90 4.96 0.90 0.92
4 2p 1g -1 1 2.22 2.70 0.08 0.29
5 2p 1p -1 1 2.02 4.36 0.88 0.24
6 2p 2a -1 1 3.14 0.27 -0.04 0.37
7 2p 5z -1 1 0.57 8.48 -0.52 -0.83
8 2p 6p -1 1 3.32 -0.53 0.01 -0.08
9 2p 7a -1 1 7.26 3.07 1.18 1.58
10 2p aa -1 1 3.96 3.71 0.13 0.86
11 2p 1e -1 1 11.13 1.14 0.52 0.84
12 2p 0a -1 1 4.82 1.30 1.47 1.33
13 2p 1f -1 1 14.41 -0.31 -0.50 -0.11
14 2p 9a -1 1 5.15 2.21 0.24 0.65
15 2p 4b -1 1 5.48 0.38 0.13 0.14
16 2p 3a -1 1 6.84 -0.54 0.50 0.49
17 2p 7p -1 1 3.90 -0.84 -0.31 -0.25
18 2p 8d -1 1 6.43 -0.22 0.33 0.42
19 2p 3d -1 1 5.42 -0.99 0.00 0.32
20 2p 0b -1 1 6.70 1.10 -0.39 -0.39
21 2p 1m -1 1 5.60 0.73 1.02 1.13
22 2p 2h -1 1 10.42 -1.08 0.64 1.13
23 2p 3b -1 1 6.09 0.04 0.18 0.42
MD 1.89 0.36 0.49
MAD 2.28 0.51 0.63
RMSD 3.30 0.65 0.75