A density functional that accounts for medium-range correlation energies in organic chemistry

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Abstract

(Diagram presented) 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 should be useful for a wide variety of problems in organic chemistry.

Original languageEnglish (US)
Pages (from-to)5753-5755
Number of pages3
JournalOrganic Letters
Volume8
Issue number25
DOIs
StatePublished - Dec 7 2006

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