Relative energies of the C2H2S2 isomers 1,2-dithiete and dithioglyoxal: Peculiar basis set dependencies of density functional theory andab initiomethods

Frenking, Gernot; Timoshkin, Alexey Y

doi:10.1063/1.1318749

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Relative energies of the C2H2S2 isomers 1,2-dithiete and dithioglyoxal: Peculiar basis set dependencies of density functional theory andab initiomethods

Author(s): Alexey Timoshkin , Gernot Frenking

Publication date Created: November 15 2000

Publication date (Print): November 15 2000

Journal: The Journal of Chemical Physics

Publisher: AIP Publishing

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Generalized gradient approximation for the exchange-correlation hole of a many-electron system

John P Perdew, Kieron Burke, Yue Wang (1996)

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On the accuracy of gradient corrected density functional methods for transition metal complexes

Lars G. M. Pettersson, Per Siegbahn, Leif A. Eriksson … (1995)

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Density functional theory with fractionally occupied frontier orbitals and the instabilities of the Kohn–Sham solutions for defining diradical transition states: Ring-opening reactions

John Goddard, Galina Orlova (1999)

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Title: The Journal of Chemical Physics

Abbreviated Title: The Journal of Chemical Physics

Publisher: AIP Publishing

ISSN (Print): 0021-9606

ISSN (Electronic): 1089-7690

Publication date Created: November 15 2000

Publication date (Print): November 15 2000

Volume: 113

Issue: 19

Pages: 8430-8433

Article

DOI: 10.1063/1.1318749

SO-VID: c91d65ba-c32a-4657-bdb5-fec2193956f4

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Relative energies of the C2H2S2 isomers 1,2-dithiete and dithioglyoxal: Peculiar basis set dependencies of density functional theory andab initiomethods

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Functional role of amyloid

Most cited references 7

Generalized gradient approximation for the exchange-correlation hole of a many-electron system

On the accuracy of gradient corrected density functional methods for transition metal complexes

Density functional theory with fractionally occupied frontier orbitals and the instabilities of the Kohn–Sham solutions for defining diradical transition states: Ring-opening reactions

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