back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to PNICO23 main page   back to PBEh1PBE main page

PNICO23 results

Density functional: PBEh1PBE

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 -0.64 -0.04 0.87
2 2 2a 2b -1 1 1 8.02 2.59 3.27 5.47
3 3 3a 3b -1 1 1 0.64 -0.44 0.26 1.16
4 4 4a 4b -1 1 1 4.26 0.50 1.34 3.21
5 5 5a 5b -1 1 1 2.86 -2.29 -0.34 1.69
6 6 6a 6b -1 1 1 1.32 -0.90 -0.15 0.55
7 7 7a 7b -1 1 1 4.29 0.24 1.00 2.73
8 8 8a 8b -1 1 1 2.63 -0.75 -0.01 1.35
9 9 9a 9b -1 1 1 4.91 -0.30 1.03 2.96
10 10 10a 10b -1 1 1 2.21 -0.85 -0.15 1.04
11 11 11a 11b -1 1 1 1.40 -0.68 -0.03 1.09
12 12 12a 12b -1 1 1 2.62 -0.35 0.37 1.94
13 13 13a 13b -1 1 1 3.98 -0.42 0.32 0.06
14 14 14a 14b -1 1 1 4.10 0.01 0.60 2.17
15 15 15a 15b -1 1 1 4.34 -0.40 0.31 0.05
16 16 16a 16b -1 1 1 1.78 -0.47 0.15 0.33
17 17 17a 17b -1 1 1 7.10 0.24 1.03 1.36
18 18 18a 18b -1 1 1 2.35 -0.42 0.19 0.42
19 19 19a 19b -1 1 1 5.95 0.27 1.09 1.42
20 20 20a 20b -1 1 1 8.18 0.11 0.94 1.29
21 21 21a 21b -1 1 1 4.92 -0.23 0.50 0.78
22 22 22a 22b -1 1 1 8.03 -0.43 0.75 1.06
23 23 23a 23b -1 1 1 10.97 -0.50 1.07 1.46
MD -0.27 0.59 1.50
MAD 0.61 0.65 1.50
RMSD 0.86 0.95 1.91