Efficient Estimation of Formation Enthalpies for Closed-Shell Organic Compounds with Local Coupled-Cluster Methods-Reference-Cited by-同舟云学术

Efficient Estimation of Formation Enthalpies for Closed-Shell Organic Compounds with Local Coupled-Cluster Methods

Published:2018-09-20 Issue:11 Volume:14 Page:5920-5932
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Paulechka Eugene¹^ORCID,Kazakov Andrei¹

Affiliation:

1. Thermodynamics Research Center, Applied Chemicals and Materials Division, National Institute of Standards and Technology, 325 Broadway, Boulder, Colorado 80305-3337, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00593

Reference58 articles.

1. Irikura, K. K. InEnergetics of Stable Molecules and Reactive Intermediates; Minas da Piedade, M. E., Ed. Kluwer Academic Publishers: Dordrecht, The Netherlands, 1999; pp 353–372.

2. Efficient DLPNO–CCSD(T)-Based Estimation of Formation Enthalpies for C-, H-, O-, and N-Containing Closed-Shell Compounds Validated Against Critically Evaluated Experimental Data

3. Accurate thermochemistry for larger molecules: Gaussian-2 theory with bond separation energies

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

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