A Minimum Quantum Chemistry CCSD(T)/CBS Data Set of Dimeric Interaction Energies for Small Organic Functional Groups: Heterodimers

[Image: see text] We extend our previous quantum chemistry calculations of interaction energies for 31 homodimers of small organic functional groups (the SOFG-31 data set) by including 239 heterodimers with monomers selected within the SOFG-31 data set, thus resulting in the SOFG-31+239 data set. Th...

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Detalles Bibliográficos
Autores principales: Huang, Hsing-Hsiang, Wang, Yi-Siang, Chao, Sheng D.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9201891/
https://www.ncbi.nlm.nih.gov/pubmed/35722020
http://dx.doi.org/10.1021/acsomega.2c01888

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9201891/
https://www.ncbi.nlm.nih.gov/pubmed/35722020
http://dx.doi.org/10.1021/acsomega.2c01888

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