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. 2019 Jun 11;24(11):2189. doi: 10.3390/molecules24112189

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© 2019 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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Band assignments in NIR spectra of deuterated ethanols based on GVPT2//B2PLYP-GD3BJ/def2-TZVP//CPCM calculations. (A) CH₃CH₂OH; (B) CH₃CH₂OD; (C) CH₃CD₂OH; (D) CD₃CH₂OH. Band numbering corresponds to that presented in Table 2, Table 3, Table 4 and Table 5.