Extrapolation of water and formaldehyde harmonic and anharmonic frequencies to the B3LYP/CBS limit using polarization consistent basis sets

The harmonic and anharmonic frequencies of fundamental vibrations in formaldehyde and water were successfully estimated using the B3LYP Kohn-Sham limit. The results obtained with polarization- and correlation-consistent basis sets were fitted with a two-parameter formula. Anharmonic corrections were...

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Detalles Bibliográficos
Autores principales: Buczek, Aneta, Kupka, Teobald, Broda, Małgorzata A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer-Verlag 2010
Materias:
Original Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3143340/
https://www.ncbi.nlm.nih.gov/pubmed/21153906
http://dx.doi.org/10.1007/s00894-010-0913-3

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3143340/
https://www.ncbi.nlm.nih.gov/pubmed/21153906
http://dx.doi.org/10.1007/s00894-010-0913-3

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