Molecular Geometries and Vibrational Contributions to Reaction Thermochemistry Are Surprisingly Insensitive to the Choice of Basis Sets
Author:
Affiliation:
1. School of Chemistry, The University of New South Wales, Sydney, New South Wales 2052, Australia
Funder
Australian Research Council
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00388
Reference74 articles.
1. Holy Grails for Computational Organic Chemistry and Biochemistry
2. Benchmarking Antioxidant-Related Properties for Gallic Acid through the Use of DFT, MP2, CCSD, and CCSD(T) Approaches
3. Ab initio kinetics predictions for the role of pre-reaction complexes in hydrogen abstraction from 2-butanone by OH radicals
4. Computational investigations on kinetics of reaction between t-butanol and OH radical and ozone formation potential
5. Theoretical investigations on the reaction of ethenol with triplet oxygen atom
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