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- W1973020632 abstract "The performance of density functional methods at the local density approximation (LDA) level and of restricted Hartree-Fock (RHF) methods for predicting molecular structures of π-allyl nickel complexes has been critically evaluated. Total geometry optimizations are reported for trans-Ni(C3H5)2, cis-Ni(C3H5)2, trans-syn-Ni(C4H7)2, trans-anti-Ni(C4H7)2, cis-Ni(C3H5)2PH3 and Ni(C3H5)MePH3. The optimizations using the LDA method were carried out with the Janak-Moruzzi-Williams (JMW) and Vosko-Wilk-Nusair (VWN) functionals, and a double-numerical plus polarization basis set. Several relatively small basis sets (LANL1DZ, LANL2DZ, STO-3G, STO-3G(d), 3-21G, and 3-21G(d)) were used at the restricted RHF level. Second-order Møller-Plesset (MP2) geometry optimizations with the 3-21G(d) basis sets were also examined. A comparison between the calculated and experimental geometric parameters reveals that the LDA and RHF/STO-3G(d) results provide overall better reproductions of molecular equilibrium geometry for these systems. There were no significant differences in the optimized geometries obtained with the JMW and VWN functional. Relative energies of various ground-state complexes are discussed. The effects of nonlocal corrections to the LDA method on relative energies were investigated." @default.
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- W1973020632 date "1995-12-01" @default.
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- W1973020632 title "Comparison of local density functional and RHF methods for geometry optimizations of π-allyl nickel complexes" @default.
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- W1973020632 doi "https://doi.org/10.1016/0166-1280(95)04331-4" @default.
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