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Solvation and solid state effects on the structure and energetics of the tautomers of creatinine

โœ Scribed by Craw, J. Simon; Greatbanks, Stephen P.; Hillier, Ian H.; Harrison, Martin J.; Burton, Neil A.


Book ID
118169768
Publisher
American Institute of Physics
Year
1997
Tongue
English
Weight
327 KB
Volume
106
Category
Article
ISSN
0021-9606

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The optimum geometries and quadratic force constants of HCN, HNC and the transition state connecting them have been determined at the single and double excitation coupled<luster (CCSD) and CCSD(T) levels of theory. Energy differences were evaluated using the CCSD and CCSD(T) methods in conjunction w