Comparison of Relative Activation Energies Obtained by Density Functional Theory and the Random Phase Approximation for Several Claisen Rearrangements-Reference-Cited by-同舟云学术

Comparison of Relative Activation Energies Obtained by Density Functional Theory and the Random Phase Approximation for Several Claisen Rearrangements

Published:2015-09-01 Issue:8 Volume:120 Page:1486-1496
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Hartley Madeline K.¹,Vine Seanna¹,Walsh Elizabeth¹,Avrantinis Sara¹,Daub G. William¹,Cave Robert J.¹

Affiliation:

1. Department of Chemistry, Harvey Mudd College, 241 Platt Blvd., Claremont, California 91711, United States

Funder

Stauffer Research Fund, Harvey Mudd College

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.5b06646

Reference86 articles.

1. Many – Body Methods in Chemistry and Physics

2. Gaussian‐1 theory of molecular energies for second‐row compounds

3. Gaussian-3 and related methods for accurate thermochemistry

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