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PNICO23 results

Density functional: TPSS

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 1 1a 1b -1 1 1 1.43 -1.02 -0.19 0.31
2 2 2a 2b -1 1 1 8.02 2.60 3.48 4.95
3 3 3a 3b -1 1 1 0.64 -0.72 0.23 0.68
4 4 4a 4b -1 1 1 4.26 0.47 1.57 2.71
5 5 5a 5b -1 1 1 2.86 -3.01 -0.32 0.56
6 6 6a 6b -1 1 1 1.32 -1.33 -0.31 0.07
7 7 7a 7b -1 1 1 4.29 0.06 1.03 2.12
8 8 8a 8b -1 1 1 2.63 -1.28 -0.30 0.52
9 9 9a 9b -1 1 1 4.91 -0.69 1.03 2.21
10 10 10a 10b -1 1 1 2.21 -1.28 -0.34 0.35
11 11 11a 11b -1 1 1 1.40 -0.99 -0.12 0.51
12 12 12a 12b -1 1 1 2.62 -0.71 0.25 1.18
13 13 13a 13b -1 1 1 3.98 -0.78 0.23 0.09
14 14 14a 14b -1 1 1 4.10 -0.35 0.44 1.40
15 15 15a 15b -1 1 1 4.34 -0.92 0.09 -0.09
16 16 16a 16b -1 1 1 1.78 -0.84 0.06 0.19
17 17 17a 17b -1 1 1 7.10 -0.02 1.06 1.50
18 18 18a 18b -1 1 1 2.35 -0.74 0.04 0.31
19 19 19a 19b -1 1 1 5.95 0.30 1.41 1.81
20 20 20a 20b -1 1 1 8.18 -0.58 0.54 1.01
21 21 21a 21b -1 1 1 4.92 -0.71 0.33 0.60
22 22 22a 22b -1 1 1 8.03 -1.08 0.61 0.94
23 23 23a 23b -1 1 1 10.97 -1.20 1.05 1.50
MD -0.64 0.52 1.11
MAD 0.94 0.65 1.11
RMSD 1.16 0.99 1.56