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Improved Infrared Spectra Prediction by DFT from a New Experimental Database

Madanakrishna Katari1, Edith Nicol1, Vincent Steinmetz2

  • 1LCM, CNRS, Ecole Polytechnique, Université Paris-Saclay, 91128, Palaiseau, France.

Chemistry (Weinheim an Der Bergstrasse, Germany)
|March 16, 2017
PubMed

Keywords:
density functional calculationsdft benchmarkir spectroscopymass spectrometryorganometallic complexes

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