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

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.

SUBMITTER: Datta S

PROVIDER: S-EPMC7114895 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature

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

Datta Sopanant S Limpanuparb Taweetham T

Data in brief 20200305

This article presents theoretical data on geometric and energetic features of halobenzenes and xylenes. Data were obtained from <i>ab initio</i> 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 pa ...[more]

PMID: 32258270

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