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Estimating stretching force constants for geometry optimization
The rate of convergence of geometry optimizations depends upon the accuracy of the initial estimate of the Hessian. A set of parameters dependent on the rows of the periodic table are developed for use in Badger’s rule to approximate bond stretching force constants.
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Highly efficient and robust molecular ruthenium catalysts for water oxidation,
Catalysts | Special Issue : Ruthenium Catalysts – MDPI