Data set Pecina2015

Chalcogen and pnicogen bonds of heteroboranes

The data set contains 29 items.


Here you can download the data set definition file (in YAML format), an archive of the geometries and a dictionary file assigning the system names to the geometry file.


  1. Pecina, A.; Lepšík, M.; Hnyk, D.; Hobza, P.; Fanfrlík, J. J. Phys. Chem. A 2015, 119 (8), 1388–1395.

Reference energies

CCSD(T)/CBS constructed from MP2/aug-cc-pV(D->T)Z and dCCSD/aug-cc-pVDZ


The data set is divided into following groups (by the type of the interaction):