Adiabatic connection for kinetics

Benjamin J. Lynch, Patton L. Fast, Maegan Harris, Donald G. Truhlar

Research output: Contribution to journalArticle

1297 Scopus citations

Abstract

A new hybrid Hartree-Fock-density functional (HF-DF) model called the modified Perdew-Wang 1-parameter model for kinetics (MPW1K) is optimized against a database of 20 forward barrier heights, 20 reverse barrier heights, and 20 energies of reaction. The results are compared to other hybrid HF-DF methods with the 6-31+G(d,p) basis. The new method reduces the mean unsigned error in reaction barrier heights by a factor of 2.4 over MPW1PW91 and by a factor of 3 over B3LYP.

Original languageEnglish (US)
Pages (from-to)4813-4815
Number of pages3
JournalJournal of Physical Chemistry A
Volume104
Issue number21
DOIs
StatePublished - Jun 1 2000

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