Reliable Gas Phase Reaction Rates at Affordable Cost by Means of the Parameter-Free JunChS-F12 Model Chemistry

[Image: see text] A recently developed strategy for the computation at affordable cost of reliable barrier heights ruling reactions in the gas phase (junChS, [Barone, V.; J. Chem. Theory Comput.2021, 17, 4913−492834228935]) has been extended to the employment of explicitly correlated (F12) methods....

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Detalles Bibliográficos
Autores principales: Barone, Vincenzo, Lupi, Jacopo, Salta, Zoi, Tasinato, Nicola
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10308586/
https://www.ncbi.nlm.nih.gov/pubmed/37255278
http://dx.doi.org/10.1021/acs.jctc.3c00343

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10308586/
https://www.ncbi.nlm.nih.gov/pubmed/37255278
http://dx.doi.org/10.1021/acs.jctc.3c00343

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