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Gaussian basis sets for the fifth row elements, Mo-Cd, and the sixth row elements W-RN (1987)

Gropen, Odd

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 8 (1987), S. 982-1003

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Details

ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: Gaussian basis sets, consisting of 17 s-type, 12 p-type, and 8 d-type functions, for the fifth row elements, Mo—Cd, and 19 s-type, 14 p-type (16 p-type), 10 d-type and 5 f-type functions for the sixth row elements, W—Rn, are presented. The basis sets are of double zeta quality, and are optimized to .002 a.u. in the energy. The energies are compared with D.Z. STO basis sets.

Additional Material: 4 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/jcc.540080708

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