Improved description of stereoelectronic effects in hydrocarbons using semilocal density functional theory

Gábor I. Csonka, Adrienn Ruzsinszky, John P. Perdew, Stefan Grimme

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Serious and systematic errors with popular density functionals occur for isodesmic stabilization energies of n-alkanes, isomerization, and dimerization energies of hydrocarbons and geometries of sterically overcrowded aromatic systems. These functionals are too biased toward the correct description of free atoms. Changing two parameters within the Perdew-Burke-Ernzerhof approximation leads to a new nonempirical functional, PBEsol, that improves the description of large organic systems.

Original languageEnglish
Pages (from-to)888-891
Number of pages4
JournalJournal of chemical theory and computation
Issue number6
Publication statusPublished - Jun 1 2008


ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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