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An Intuitively Understandable Quality Measure for Theoretical Vibrational Spectra
[Image: see text] Computational chemistry has become a central tool in spectroscopic studies in most of chemical science. The quality of a calculated vibrational spectrum is commonly expressed as the deviation of the peak position from the experimental reference. With the increasing application of v...
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| Publicado no: | J Phys Chem Lett |
|---|---|
| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical
Society
2020
|
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7467738/ https://ncbi.nlm.nih.gov/pubmed/32558572 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.0c01655 |
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