Beyond Chemical Accuracy for Alkane Thermochemistry: The DHthermo Approach-Reference-Cited by-同舟云学术

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Beyond Chemical Accuracy for Alkane Thermochemistry: The DHthermo Approach

Published:2021-04-06 Issue:8 Volume:86 Page:5538-5545
ISSN:0022-3263
Container-title:The Journal of Organic Chemistry
language:en
Short-container-title:J. Org. Chem.

Author:

Li Hanwei¹,Tirri Bernardino¹,Brémond Eric²^ORCID,Sancho-García Juan Carlos³^ORCID,Adamo Carlo¹⁴^ORCID

Affiliation:

1. Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Health and Life Sciences, F-75005 Paris, France

2. Université de Paris, ITODYS, CNRS, F-75006 Paris, France

3. Departamento de Química Física, Universidad de Alicante, E-03080 Alicante, Spain

4. Institut Universitaire de France, 103 Boulevard Saint Michel, F-75005 Paris, France

Funder

Agence Nationale de la Recherche

China Scholarship Council

Commissariat ? l?Investissement d?Avenir

Publisher

American Chemical Society (ACS)

Subject

Organic Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.joc.1c00058

Reference69 articles.

1. Chapter 3 Computational Thermochemistry: A Brief Overview of Quantum Mechanical Approaches

2. A Practical Guide to Reliable First Principles Computational Thermochemistry Predictions Across the Periodic Table

3. A computational chemist's guide to accurate thermochemistry for organic molecules

4. Gaussian‐1 theory: A general procedure for prediction of molecular energies

5. Towards standard methods for benchmark quality ab initio thermochemistry—W1 and W2 theory

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