A Density Functional That Accounts for Medium-Range Correlation Energies in Organic Chemistry (PREPRINT)

Abstract

It has recently been pointed out that current density functionals are inaccurate for computing stereoelectronic effects and energy differences of isomerization reactions and isodesmic reactions involving alkanes; this has been interpreted as an incorrect prediction of medium-range correlation energies. This letter shows that the recently published M05-2X functional has good accuracy for all three of the recently highlighted problems, and it should be useful for a wide variety of problems in organic chemistry.

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Document Details

Document Type
Technical Report
Publication Date
Nov 03, 2006
Accession Number
ADA516111

Entities

People

  • Donald Truhlar
  • Yan Zhao

Organizations

  • University of Minnesota

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Alkanes
  • Alkenes
  • Chemical Compounds
  • Chemistry
  • Complex Systems
  • Computational Chemistry
  • Computational Chemistry Methods
  • Current Density
  • Density Functional Theory
  • Energy
  • Geometry
  • Information Operations
  • Kinetic Energy
  • Military Research
  • New York
  • Organic Chemistry

Fields of Study

  • Physics

Readers

  • Educational Psychology
  • Quantum Chemistry