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Published in 2018 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25390
Abstract: Computational vibrational spectroscopy serves as an important tool in the interpretation of experimental infrared (IR) spectra. In this article, we present a systematic benchmarking study of DFTB3 with two different computational vibrational spectroscopic methods, based…
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Keywords:
normal mode;
dftb3;
systematic benchmarking;
vibrational spectroscopy ... See more keywords