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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7467738/ https://www.ncbi.nlm.nih.gov/pubmed/32558572 http://dx.doi.org/10.1021/acs.jpclett.0c01655 |