Potentials for K to Au including the outermost core orbitals. J Chem Phys 82 Theor Chim Acta — Ethylene hydrosilylation by a metal complex as a case study.
Performance of density functional theory on homogeneous gold catalysis
A density functional theory study. Organometallics — Albu TV, Swaminathan S Hybrid density functional theory with a specific reaction parameter: hydrogen abstraction reaction of trifluoromethane by the hydroxyl radical. Theor Chem Acc — J Chem Phys Curtiss LA, Raghavachari K, Pople JA Gaussian-2 theory: use of higher level correlation methods, quadratic configuration interaction geometries, and second-order Moller—Plesset zero-point energies.
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Zhao Y, Truhlar D Density functional theory for reaction energies: test of meta and hybrid meta functionals, range-separated functionals, and other high-performance functionals. J Chem Theor — Zhao Y, Truhlar DG Benchmark databases for nonbonded interactions and their use to test density functional theory. Zhao Y, Truhlar DG Assessment of density functionals for pi systems: energy differences between cumulenes and poly-ynes; proton affinities, bond length alternation, and torsional potentials of conjugated polyenes; and proton affinities of conjugated Shiff bases.
Zhao Y, Truhlar DG Benchmark energetic data in a model system for Grubbs II metathesis catalysis and their use for the development, assessment, and validation of electronic. ChEm Phys Lett — Zhao Y, Truhlar DG The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four Mclass functionals and 12 other function. Schultz NE, Zhao Y, Truhlar DG Databases for transition element bonding: metal-metal bond energies and bond lengths and their use to test hybrid, hybrid meta, and meta density functionals and generalized gradient approximations.
Gold π-Complexes as Model Intermediates in Gold Catalysis. - PDF Download Free
Grimme S Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J Comput Chem — Grimme S Accurate description of van der Waals complexes by density functional theory including empirical corrections.
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Chemphyschem — Dunning TH Gaussian basis sets for use in correlated molecular calculations. The atoms boron through neon and hydrogen. J Chem Phys 90 Weigend F, Ahlrichs R Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: design and assessment of accuracy.
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