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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:
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
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author Datta, Sopanant
Limpanuparb, Taweetham
author_facet Datta, Sopanant
Limpanuparb, Taweetham
author_sort Datta, Sopanant
collection PubMed
description 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, three structures of xylenes and one structure of benzene were generated and processed by custom-made codes in Mathematica. The quantum chemical calculation was completed in Q-Chem software package. Geometric and energetic data of the compounds are presented in this paper as supplementary tables. Raw output files as well as codes and scripts associated with production and extraction of data are also provided.
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spelling pubmed-71148952020-04-06 Geometric and energetic data from quantum chemical calculations of halobenzenes and xylenes Datta, Sopanant Limpanuparb, Taweetham Data Brief Chemistry 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, three structures of xylenes and one structure of benzene were generated and processed by custom-made codes in Mathematica. The quantum chemical calculation was completed in Q-Chem software package. Geometric and energetic data of the compounds are presented in this paper as supplementary tables. Raw output files as well as codes and scripts associated with production and extraction of data are also provided. Elsevier 2020-03-05 /pmc/articles/PMC7114895/ /pubmed/32258270 http://dx.doi.org/10.1016/j.dib.2020.105386 Text en © 2020 The Authors http://creativecommons.org/licenses/by/4.0/ This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Chemistry
Datta, Sopanant
Limpanuparb, Taweetham
Geometric and energetic data from quantum chemical calculations of halobenzenes and xylenes
title Geometric and energetic data from quantum chemical calculations of halobenzenes and xylenes
title_full Geometric and energetic data from quantum chemical calculations of halobenzenes and xylenes
title_fullStr Geometric and energetic data from quantum chemical calculations of halobenzenes and xylenes
title_full_unstemmed Geometric and energetic data from quantum chemical calculations of halobenzenes and xylenes
title_short Geometric and energetic data from quantum chemical calculations of halobenzenes and xylenes
title_sort geometric and energetic data from quantum chemical calculations of halobenzenes and xylenes
topic Chemistry
url 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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