Geometric and energetic data from quantum chemical calculations of halobenzenes and xylenes
© 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 structu...
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th-mahidol.547212020-05-05T13:13:04Z Geometric and energetic data from quantum chemical calculations of halobenzenes and xylenes Sopanant Datta Taweetham Limpanuparb Mahidol University Multidisciplinary © 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. 2020-05-05T06:13:04Z 2020-05-05T06:13:04Z 2020-06-01 Data in Brief. Vol.30, (2020) 10.1016/j.dib.2020.105386 23523409 2-s2.0-85082586930 https://repository.li.mahidol.ac.th/handle/123456789/54721 Mahidol University SCOPUS https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85082586930&origin=inward |
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Multidisciplinary Sopanant Datta Taweetham Limpanuparb Geometric and energetic data from quantum chemical calculations of halobenzenes and xylenes |
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© 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. |
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Mahidol University |
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Mahidol University Sopanant Datta Taweetham Limpanuparb |
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Sopanant Datta Taweetham Limpanuparb |
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Sopanant Datta |
title |
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_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_sort |
geometric and energetic data from quantum chemical calculations of halobenzenes and xylenes |
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2020 |
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