Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Density Functional, Basis Set, and Self-Consistent Iterations-Reference-Cited by-同舟云学术

Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Density Functional, Basis Set, and Self-Consistent Iterations

Published:2010-03-17 Issue:4 Volume:6 Page:1104-1108
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Zhao Yan¹,Truhlar Donald G.¹

Affiliation:

1. Commercial Print Engine Lab, Hewlett-Packard Laboratories, Hewlett-Packard Company, 1501 Page Mill Road, Palo Alto, California 94304 and Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street S.E., Minneapolis, Minnesota 55455-0431

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct100082z

Reference40 articles.

1. Density Functional Theory of Electronic Structure

2. Hybrid Hartree—Fock Density-Functional Theory Functionals: The Adiabatic Connection Method

3. Assessment of Gaussian-3 and density functional theories for a larger experimental test set

4. Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies

5. The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights

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