Correlations between Density-Based Bond Orders and Orbital-Based Bond Energies for Chemical Bonding Analysis

[Image: see text] Quantum chemistry-based codes and methods provide valuable computational tools to estimate reaction energetics and elucidate reaction mechanisms. Electronic structure methods allow directly studying the chemical transformations in molecular systems involving breaking and making of...

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Detalles Bibliográficos
Autores principales: Rohling, Roderigh Y., Tranca, Ionut C., Hensen, Emiel J. M., Pidko, Evgeny A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6394209/
https://www.ncbi.nlm.nih.gov/pubmed/30842801
http://dx.doi.org/10.1021/acs.jpcc.8b08934

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6394209/
https://www.ncbi.nlm.nih.gov/pubmed/30842801
http://dx.doi.org/10.1021/acs.jpcc.8b08934

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