XABOOM: An X-ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π* Transitions

[Image: see text] The performance of several standard and popular approaches for calculating X-ray absorption spectra at the carbon, nitrogen, and oxygen K-edges of 40 primarily organic molecules up to the size of guanine has been evaluated, focusing on the low-energy and intense 1s → π* transitions...

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Detalles Bibliográficos
Autores principales: Fransson, Thomas, Brumboiu, Iulia E., Vidal, Marta L., Norman, Patrick, Coriani, Sonia, Dreuw, Andreas
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8023667/
https://www.ncbi.nlm.nih.gov/pubmed/33544612
http://dx.doi.org/10.1021/acs.jctc.0c01082

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8023667/
https://www.ncbi.nlm.nih.gov/pubmed/33544612
http://dx.doi.org/10.1021/acs.jctc.0c01082

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