High-Level Ab Initio Predictions of Thermochemical Properties of Organosilicon Species: Critical Evaluation of Experimental Data and a Reliable Benchmark Database for Extending Group Additivity Approaches

[Image: see text] A high-level composite quantum chemical method, W1X-1, is used herein to calculate the gas-phase standard enthalpy of formation, entropy, and heat capacity of 159 organosilicon compounds. The results set a new benchmark in the field that allows, for the first time, an in-depth asse...

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Detalles Bibliográficos
Autores principales: Vuori, Hannu T., Rautiainen, J. Mikko, Kolehmainen, Erkki T., Tuononen, Heikki M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8935367/
https://www.ncbi.nlm.nih.gov/pubmed/35254831
http://dx.doi.org/10.1021/acs.jpca.1c09980

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8935367/
https://www.ncbi.nlm.nih.gov/pubmed/35254831
http://dx.doi.org/10.1021/acs.jpca.1c09980

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