How computational methods and relativistic effects influence the study of chemical reactions involving Ru‐NO complexes?
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DOI: 10.1002/jcc.24762
Abstract: Two treatments of relativistic effects, namely effective core potentials (ECP) and all‐electron scalar relativistic effects (DKH2), are used to obtain geometries and chemical reaction energies for a series of ruthenium complexes in B3LYP/def2‐TZVP calculations. Specifically,… read more here.
Keywords: influence study; relativistic effects; effects influence; computational methods ... See more keywords