Performance of Localized-Orbital Coupled-Cluster Approaches for the Conformational Energies of Longer n-Alkane Chains

[Image: see text] We report an update and enhancement of the ACONFL (conformer energies of large alkanes [J. Phys. Chem. A2022,126, 3521–3535]) dataset. For the ACONF12 (n-dodecane) subset, we report basis set limit canonical coupled-cluster with singles, doubles, and perturbative triples [i.e., CCS...

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Detalles Bibliográficos
Autores principales: Santra, Golokesh, Martin, Jan M.L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9791657/
https://www.ncbi.nlm.nih.gov/pubmed/36508714
http://dx.doi.org/10.1021/acs.jpca.2c06407

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9791657/
https://www.ncbi.nlm.nih.gov/pubmed/36508714
http://dx.doi.org/10.1021/acs.jpca.2c06407

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