Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study

The local energy decomposition (LED) analysis allows for a decomposition of the accurate domain-based local pair natural orbital CCSD(T) [DLPNO-CCSD(T)] energy into physically meaningful contributions including geometric and electronic preparation, electrostatic interaction, interfragment exchange,...

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Detalles Bibliográficos
Autores principales: Altun, Ahmet, Neese, Frank, Bistoni, Giovanni
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Beilstein-Institut 2018
Materias:
Full Research Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5942370/
https://www.ncbi.nlm.nih.gov/pubmed/29765473
http://dx.doi.org/10.3762/bjoc.14.79

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5942370/
https://www.ncbi.nlm.nih.gov/pubmed/29765473
http://dx.doi.org/10.3762/bjoc.14.79

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