Estimation of formamide harmonic and anharmonic modes in the Kohn-Sham limit using the polarization consistent basis sets

Formamide harmonic and anharmonic frequencies of fundamental vibrations in the gas phase and in several solvents were successfully estimated in the B3LYP Kohn-Sham complete basis set limit (KS CBS). CBS results were obtained by extrapolating a power function (two-parameter formula) to the results ca...

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Detalles Bibliográficos
Autores principales: Buczek, Aneta, Kupka, Teobald, Broda, Małgorzata A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer-Verlag 2011
Materias:
Original Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3168737/
https://www.ncbi.nlm.nih.gov/pubmed/21267754
http://dx.doi.org/10.1007/s00894-010-0944-9

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3168737/
https://www.ncbi.nlm.nih.gov/pubmed/21267754
http://dx.doi.org/10.1007/s00894-010-0944-9

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