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Calculation of Nuclear Spin−Spin Coupling Constants of Molecules with First and Second Row Atoms in Study of Basis Set Dependence

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Department of Chemistry, Yale University, 225 Prospect Street, New Haven, Connecticut 06520
Gaussian Inc., 340 Quinnipiac St., Bldg 40, Wallingford, Connecticut 06492
Cite this: J. Chem. Theory Comput. 2006, 2, 4, 1028–1037
Publication Date (Web):May 19, 2006
https://doi.org/10.1021/ct600110u
Copyright © 2006 American Chemical Society
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Abstract

This paper proposes a systematic way to modify standard basis sets for use in NMR spin−spin coupling calculations, which allows the high sensitivity of this property to the basis set to be handled in a manner which remains computationally feasible. The new basis set series is derived by uncontracting a standard basis set, such as correlation-consistent aug-cc-pVTZ, and extending it by systematically adding tight s and d functions. For elements in different rows of the periodic table, different progressions of functions are added. The new basis sets are shown to approach the basis set limit for calculations on a range of molecules containing hydrogen and first and second row atoms.

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 Corresponding author e-mail:  [email protected]

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A summary of the calculated geometries and absolute energies of all molecules at the B3LYP/6-31G* level, tabulated calculation results of 1J(35Cl35Cl) coupling, and comparison results of uTZ-derived basis sets with cc-pCVXZ-sd (X = D and T) and aug-cc-pVTZ-J (TZ-J) basis sets. This information is available free of charge via the Internet at http://pubs.acs.org.

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