Toward Accurate Quantum Mechanical Thermochemistry: (1) Extensible Implementation and Comparison of Bond Additivity Corrections and Isodesmic Reactions-Reference-Cited by-同舟云学术

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Toward Accurate Quantum Mechanical Thermochemistry: (1) Extensible Implementation and Comparison of Bond Additivity Corrections and Isodesmic Reactions

Published:2024-05-16 Issue:21 Volume:128 Page:4335-4352
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Wu Haoyang¹^ORCID,Payne A. Mark¹^ORCID,Pang Hao-Wei¹^ORCID,Menon Angiras¹,Grambow Colin A.¹,Ranasinghe Duminda S.¹,Dong Xiaorui¹^ORCID,Grinberg Dana Alon²^ORCID,Green William H.¹^ORCID

Affiliation:

1. Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States

2. Wolfson Department of Chemical Engineering and Grand Technion Energy Program, Technion─Israel Institute of Technology, Haifa 3200003, Israel

Funder

Defense Advanced Research Projects Agency

Basic Energy Sciences

Nancy and Stephen Grand Technion Energy Program

Takeda Pharmaceutical Company

Massachusetts Institute of Technology

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.4c00949

Reference82 articles.

1. Introduction to Active Thermochemical Tables: Several “Key” Enthalpies of Formation Revisited

2. Active Thermochemical Tables: thermochemistry for the 21st century

3. An efficient and near linear scaling pair natural orbital based local coupled cluster method

4. SparseMaps—A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals

5. Ab Initio Calculations for Hydrocarbons: Enthalpy of Formation, Transition State Geometry, and Activation Energy for Radical Reactions

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