ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
1/1
4 files

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

preprint
revised on 03.03.2020 and posted on 04.03.2020 by Sopanant Datta, Taweetham Limpanuparb

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.

History

Email Address of Submitting Author

taweetham.lim@mahidol.edu

Institution

Mahidol University

Country

Thailand

ORCID For Submitting Author

0000-0002-8558-6199

Declaration of Conflict of Interest

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Version Notes

Update the manuscript, code and data files

Exports