BH9, a New Comprehensive Benchmark Data Set for Barrier Heights and Reaction Energies: Assessment of Density Functional Approximations and Basis Set Incompleteness Potentials-Reference-Cited by-同舟云学术

BH9, a New Comprehensive Benchmark Data Set for Barrier Heights and Reaction Energies: Assessment of Density Functional Approximations and Basis Set Incompleteness Potentials

Published:2021-12-16 Issue:1 Volume:18 Page:151-166
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Prasad Viki Kumar¹,Pei Zhipeng¹,Edelmann Simon¹,Otero-de-la-Roza Alberto²,DiLabio Gino A.¹^ORCID

Affiliation:

1. Department of Chemistry, University of British Columbia, 3247 University Way, Kelowna, British Columbia, Canada V1V 1V7

2. Departamento de Química Física y Analítica and MALTA Consolider Team, Facultad de Química, Universidad de Oviedo, 33006 Oviedo, Spain

Funder

Ministerio de Ciencia e Innovaci??n

Ministerio de Econom??a y Competitividad

Natural Sciences and Engineering Research Council of Canada

British Columbia Knowledge Development Fund

Agencia Estatal de Investigaci??n

Canadian Foundation for Innovation

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00694

Reference157 articles.

1. Current Status of Transition-State Theory

2. Chemical Kinetics and Mechanisms of Complex Systems: A Perspective on Recent Theoretical Advances

3. Challenges in computational organic chemistry

4. Holy Grails for Computational Organic Chemistry and Biochemistry

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