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

Issued Date

2020-06-01

ISSN

23523409

DOI

10.1016/j.dib.2020.105386

Other identifier(s)

2-s2.0-85082586930

Rights

Mahidol University

Rights Holder(s)

SCOPUS

Bibliographic Citation

Data in Brief. Vol.30, (2020)

Suggested Citation

Sopanant Datta, Taweetham Limpanuparb Geometric and energetic data from quantum chemical calculations of halobenzenes and xylenes. Data in Brief. Vol.30, (2020). doi:10.1016/j.dib.2020.105386 Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/54721

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Title

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

Author(s)

Sopanant Datta
 Taweetham Limpanuparb

Other Contributor(s)

Mahidol University

Abstract

© 2020 The Authors 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.

Keyword(s)

Multidisciplinary

Availability

URI

https://repository.li.mahidol.ac.th/handle/20.500.14594/54721

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Scopus 2020