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.