Geometric and energetic data from quantum chemical calculations of halobenzenes and xylenes

This article presents theoretical data on geometric and energetic features of halobenzenes and xylenes. Data were obtained from ab initio geometry optimization and frequency calculations at HF, B3LYP, MP2 and CCSD levels of theory on 6–311++G(d,p) basis set. In total, 1504 structures of halobenzenes...

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Detalles Bibliográficos
Autores principales: Datta, Sopanant, Limpanuparb, Taweetham
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2020
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7114895/
https://www.ncbi.nlm.nih.gov/pubmed/32258270
http://dx.doi.org/10.1016/j.dib.2020.105386

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7114895/
https://www.ncbi.nlm.nih.gov/pubmed/32258270
http://dx.doi.org/10.1016/j.dib.2020.105386

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