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PNICO23 results

Density functional: TPSS1KCIS

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 -0.96 0.02 0.90
2 2 2a 2b -1 1 1 8.02 1.37 2.46 7.27
3 3 3a 3b -1 1 1 0.64 -0.67 0.37 1.26
4 4 4a 4b -1 1 1 4.26 -0.22 1.08 4.32
5 5 5a 5b -1 1 1 2.86 -2.96 0.07 1.50
6 6 6a 6b -1 1 1 1.32 -1.22 -0.03 0.47
7 7 7a 7b -1 1 1 4.29 -0.49 0.70 3.70
8 8 8a 8b -1 1 1 2.63 -1.35 -0.20 1.63
9 9 9a 9b -1 1 1 4.91 -1.19 0.80 3.77
10 10 10a 10b -1 1 1 2.21 -1.29 -0.22 1.18
11 11 11a 11b -1 1 1 1.40 -1.03 -0.06 1.21
12 12 12a 12b -1 1 1 2.62 -0.93 0.16 2.49
13 13 13a 13b -1 1 1 3.98 -0.83 0.39 0.06
14 14 14a 14b -1 1 1 4.10 -0.62 0.32 2.79
15 15 15a 15b -1 1 1 4.34 -0.82 0.32 -0.01
16 16 16a 16b -1 1 1 1.78 -0.78 0.19 0.40
17 17 17a 17b -1 1 1 7.10 -0.43 0.94 1.68
18 18 18a 18b -1 1 1 2.35 -0.73 0.23 0.58
19 19 19a 19b -1 1 1 5.95 -0.28 1.05 1.84
20 20 20a 20b -1 1 1 8.18 -0.70 0.70 1.49
21 21 21a 21b -1 1 1 4.92 -0.78 0.39 0.86
22 22 22a 22b -1 1 1 8.03 -1.27 0.71 1.25
23 23 23a 23b -1 1 1 10.97 -1.58 1.04 1.80
MD -0.86 0.50 1.84
MAD 0.98 0.54 1.85
RMSD 1.12 0.76 2.45