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Interactions between neutral molecules and Ca 2+ : An assessment of theoretical procedures

Corral, Ines; Mo, Otilia; Yanez, Manuel; Scott, Anthony; Radom, Leo


The performance of a selection of theoretical procedures in describing the binding of Ca2+ to ammonia and formaldehyde has been assessed. Geometries and vibrational frequencies were obtained using the density functional theory procedures, B3-LYP and G96-LYP, as well as with CCSD(T) with a variety of basis sets, with the CCSD(T)/cc-pWCVQZ-optimized structures being used as a reference. Binding energies, including the consideration of basis set superposition errors, were additionally obtained...[Show more]

CollectionsANU Research Publications
Date published: 2003
Type: Journal article
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp0363491


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