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

Authors
  • Datta, Sopanant1
  • Limpanuparb, Taweetham1
  • 1 Science Division, Mahidol University International College, Mahidol University, 999 Phutthamonthon 4, Salaya, Phutthamonthon, Nakhon Pathom 73170, Thailand. , (Thailand)
Type
Published Article
Journal
Data in Brief
Publisher
Elsevier
Publication Date
Jun 01, 2020
Volume
30
Pages
105386–105386
Identifiers
DOI: 10.1016/j.dib.2020.105386
PMID: 32258270
Source
Medline
Keywords
Language
English
License
Unknown

Abstract

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. © 2020 The Authors.

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