Data set Pecina2015

Chalcogen and pnicogen bonds of heteroboranes

The data set contains 29 items.


  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):