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

PNICO23 results

Density functional: BLYP

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 -1.18 -0.40 0.17
2 2 2a 2b -1 1 1 8.02 -3.59 -2.71 -0.78
3 3 3a 3b -1 1 1 0.64 -1.10 -0.21 0.30
4 4 4a 4b -1 1 1 4.26 -2.32 -1.24 0.17
5 5 5a 5b -1 1 1 2.86 -3.28 -0.77 0.12
6 6 6a 6b -1 1 1 1.32 -1.36 -0.40 -0.03
7 7 7a 7b -1 1 1 4.29 -2.18 -1.19 0.15
8 8 8a 8b -1 1 1 2.63 -1.83 -0.88 0.10
9 9 9a 9b -1 1 1 4.91 -2.76 -1.07 0.32
10 10 10a 10b -1 1 1 2.21 -1.59 -0.70 0.10
11 11 11a 11b -1 1 1 1.40 -1.38 -0.56 0.17
12 12 12a 12b -1 1 1 2.62 -1.65 -0.73 0.42
13 13 13a 13b -1 1 1 3.98 -0.65 0.31 0.17
14 14 14a 14b -1 1 1 4.10 -1.65 -0.87 0.33
15 15 15a 15b -1 1 1 4.34 -0.49 0.43 0.27
16 16 16a 16b -1 1 1 1.78 -0.75 0.05 0.22
17 17 17a 17b -1 1 1 7.10 -1.22 -0.18 0.33
18 18 18a 18b -1 1 1 2.35 -0.83 -0.04 0.20
19 19 19a 19b -1 1 1 5.95 -1.42 -0.36 0.12
20 20 20a 20b -1 1 1 8.18 -0.56 0.53 1.05
21 21 21a 21b -1 1 1 4.92 -0.79 0.16 0.49
22 22 22a 22b -1 1 1 8.03 -1.21 0.34 0.76
23 23 23a 23b -1 1 1 10.97 -1.73 0.33 0.91
MD -1.54 -0.44 0.26
MAD 1.54 0.63 0.33
RMSD 1.74 0.84 0.43