A Standard Set of Pericyclic Reactions of Hydrocarbons for the Benchmarking of Computational Methods: The Performance of ab Initio, Density Functional, CASSCF, CASPT2, and CBS-QB3 Methods for the Prediction of Activation Barriers, Reaction Energetics, and Transition State Geometries-Reference-Cited by-同舟云学术

A Standard Set of Pericyclic Reactions of Hydrocarbons for the Benchmarking of Computational Methods: The Performance of ab Initio, Density Functional, CASSCF, CASPT2, and CBS-QB3 Methods for the Prediction of Activation Barriers, Reaction Energetics, and Transition State Geometries

Published:2003-11-22 Issue:51 Volume:107 Page:11445-11459
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Guner Vildan¹,Khuong Kelli S.¹,Leach Andrew G.¹,Lee Patrick S.¹,Bartberger Michael D.¹,Houk K. N.¹

Affiliation:

1. Department of Chemistry and Biochemistry, University of California, Los Angeles, Los Angeles, California 90095-1569

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp035501w

Reference134 articles.

1. Understanding Chemical Reactivity. InQuantum-Mechanical Prediction ofThermochemical Data; Cioslowski, J., Ed.; Kluwer Academic Publishers: Boston, MA, 2001; Vol. 22, pp 1−245.

2. Assessment of Gaussian-3 and Density Functional Theories for Enthalpies of Formation of C1−C16 Alkanes

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