back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to PNICO23 main page   back to B3LYP-NL main page

PNICO23 results

Density functional: B3LYP-NL

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. VV10
1 1 1a 1b -1 1 1 1.43 -0.25
2 2 2a 2b -1 1 1 8.02 1.25
3 3 3a 3b -1 1 1 0.64 0.11
4 4 4a 4b -1 1 1 4.26 0.58
5 5 5a 5b -1 1 1 2.86 -0.54
6 6 6a 6b -1 1 1 1.32 -0.47
7 7 7a 7b -1 1 1 4.29 0.42
8 8 8a 8b -1 1 1 2.63 -0.24
9 9 9a 9b -1 1 1 4.91 0.34
10 10 10a 10b -1 1 1 2.21 -0.36
11 11 11a 11b -1 1 1 1.40 -0.27
12 12 12a 12b -1 1 1 2.62 0.00
13 13 13a 13b -1 1 1 3.98 0.35
14 14 14a 14b -1 1 1 4.10 0.13
15 15 15a 15b -1 1 1 4.34 0.16
16 16 16a 16b -1 1 1 1.78 -0.01
17 17 17a 17b -1 1 1 7.10 0.49
18 18 18a 18b -1 1 1 2.35 0.07
19 19 19a 19b -1 1 1 5.95 0.76
20 20 20a 20b -1 1 1 8.18 0.43
21 21 21a 21b -1 1 1 4.92 0.24
22 22 22a 22b -1 1 1 8.03 0.39
23 23 23a 23b -1 1 1 10.97 0.57
MD 0.18
MAD 0.37
RMSD 0.45