suppmat.doc 104KB Jun 05 2011 09:30:51 PM
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orbital population, bop) of CXNO (X = Cl, Br) species in their 1 A ′′′′ ground states ( 3 A ″″″″ ground state for halo-. carbonylnitrenes), computed at the B3LYP/
Molecular Mechanical Models for Organic and Biological Systems Going beyond the Atom Centered Two Body Additive Approximation: Aqueous Solution Free Energies of Methanol and
Department of Chemistry, Dalhousie University, Halifax N.S., Canada B3H 4J3.. (Supporting Information: Tables S1 and S2,
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Department of Chemistry, University of North Carolina at Wilmington, 601 South College Road, Wilmington, NC 28403-3297. a Undergraduate student from the
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Partial atomic charges were obtained using CHELPG to fit the charges to the quantum mechanical electrostatic potential computed from ab initio 6-31G** wave functions calculated with
The electronic energies calculated by
