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Showing 1 to 3 of 3 for “"correlation consistent basis sets"”.
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The performance of density functional theory with the correlation consistent basis sets.
… theory has been used in combination with the correlation consistent and polarization consistent basis sets to investigate the structures and energetics for a series of first-row closed shell and several second-row molecules of potential importance in atmospheric chemistry. The impact of basis …
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Structure, heats of formation, and bond dissociation energies of group IIIa-group IVA-group VA molecules for chemical hydrogen storage systems
… from CCSD(T) calculations in conjunction with correlation consistent basis sets extrapolated to the complete basis set limit, including additional core-valence, scalar-relativistic, and atomic spin-orbit corrections. Geometry optimizations and frequencies were computed at the CCSD(T)/MP2 …
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Quantum mechanical analysis of donor-acceptor interactions in organometallic complexes and comparative analysis of class size and teacher experience on student satisfaction and learning
… in these complexes. There is a very good linear correlation between the calculated strength of the [M]←(H2) σ donation and [M]→(H2) π backdonation which clearly shows that the π backdonation has a much stronger effect on stretching the H-H distance than the σ donation. In Chapter 3, density …