Electronic supplementary material for


Multi-structural thermodynamics of C—H bond dissociation in hexane and isohexane yielding seven isomeric hexyl radicals


Jingjing Zheng, Tao Yu, and Donald G. Truhlar

Department of Chemistry and Supercomputing Institute, University of Minnesota, Mineapolis, MN 55455-0431

Supplementary information for an article to be published in Phys. Chem. Chem. Phys.
Prepared on June 2,  2011.

Jmol view and Cartesian coordinates:
The geometries are optimized by M06-2X/6-311+G(2df,2p) method and CCSD(T)-F12a/jul-cc-pVTZ method is used for single-point energy calculation.