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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 12(18), p. 8479-8490, 2016

DOI: 10.1039/c5cp07386c

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Reliable Vibrational Wavenumbers for C=O and N-H Stretchings of Isolated and Hydrogen-bonded Nucleic Acid Bases

Journal article published in 2016 by Teresa Fornaro, Malgorzata Biczysko ORCID, Julien Bloino, Vincenzo Barone
This paper is available in a repository.
This paper is available in a repository.

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Abstract

The GVPT2 approach in conjunction with B3LYP-D3/N07D computations yields reliable anharmonic frequencies for CO and N–H moieties involved in H-bridges, provided that the harmonic part is scaled by linear equations based on new B2PLYP-D3/maug-cc-pVTZ data.