articleRSC AdvancesJan 1, 2017GOLD OA

Introducing DDEC6 atomic population analysis: part 3. Comprehensive method to compute bond orders

TAThomas A. Manz

New Mexico State University · Lasen (United States)

Indexed incrossrefdoaj

Abstract

A new method to compute accurate bond orders for metallic, covalent, polar-covalent, ionic, multi-centered, aromatic, dative, dispersion, and hydrogen bonding.

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Topics & keywords

Topics
Keywords
  • Covalent bond
  • Ionic bonding
  • Hydrogen bond
  • Polar
  • Dispersion (optics)
  • Metal
  • Computational chemistry
  • Materials science
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