Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical Kinetics-Reference-Cited by-同舟云学术

Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical Kinetics

Published:2006-12-24 Issue:2 Volume:3 Page:569-582
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Zheng Jingjing¹,Zhao Yan¹,Truhlar Donald G.¹

Affiliation:

1. Department of Chemistry and Supercomputing Institute, University of Minnesota, 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/ct600281g

Reference108 articles.

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

2. Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation

3. Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities

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

5. Robust and Affordable Multicoefficient Methods for Thermochemistry and Thermochemical Kinetics: The MCCM/3 Suite and SAC/3

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