Publication: In silico geometric and energetic data of all possible simple rotamers made of non-metal elements
Issued Date
2020-06-01
ISSN
23523409
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2-s2.0-85082945785
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Mahidol University
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SCOPUS
Bibliographic Citation
Data in Brief. Vol.30, (2020)
Suggested Citation
Taweetham Limpanuparb, Sopanant Datta, Kridtin Chinsukserm, Peerayar Teeraniramitr In silico geometric and energetic data of all possible simple rotamers made of non-metal elements. Data in Brief. Vol.30, (2020). doi:10.1016/j.dib.2020.105442 Retrieved from: https://repository.li.mahidol.ac.th/handle/123456789/54722
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Title
In silico geometric and energetic data of all possible simple rotamers made of non-metal elements
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Abstract
© 2020 The Authors This article presents theoretical data on geometric and energetic features of halogenated rotamers of the following backbone structures, C[sbnd]C, N[sbnd]N, P[sbnd]P, O[sbnd]O, S[sbnd]S, N[sbnd]P, O[sbnd]S, C[sbnd]N, C[sbnd]P, C[sbnd]O, C[sbnd]S, N[sbnd]O, N[sbnd]S, P[sbnd]O and P[sbnd]S. The data is considered to be comprehensive combinations of non-metal elements in the form abcx–ydef whereby a,b,c,d,e,f are halogen (fluorine to iodine), hydrogen or a lone pair and x,y are carbon, nitrogen, phosphorus, oxygen and sulfur. 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, 8535 non-enantiomeric structures were produced by custom-made codes in Mathematica and Q-Chem quantum chemical package. Extracted geometric and energetic data as well as raw output files, codes and scripts associated with the data production are presented in the data repository.