Adiabatic connection for kinetics

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

doi:10.1021/jp000497z

Adiabatic connection for kinetics

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

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

1408 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 language	English (US)
Pages (from-to)	4813-4815
Number of pages	3
Journal	Journal of Physical Chemistry A
Volume	104
Issue number	21
DOIs	https://doi.org/10.1021/jp000497z
State	Published - Jun 1 2000

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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.",

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AU - Lynch, Benjamin J.

AU - Fast, Patton L.

AU - Harris, Maegan

AU - Truhlar, Donald G.

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AB - 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.

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JF - Journal of Physical Chemistry A

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Adiabatic connection for kinetics

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