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Keld L. Bak

SCF CALCULATIONS OF THE NMR SHIELDING TENSOR FOR THE ETHYLENIC CARBON-ATOM IN C3CL4

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Large differences have been reported in previous SCF calculations of the NMR shielding tenser of the ethylenic carbon atom in tetrachlorocyclopropene. Our calculations show that these differences are due to the use of different molecular geometries, not to differences in the methods applied to obtain gauge-invariance.

Original languageEnglish
JournalMolecular Physics
Volume85
Issue3
Pages (from-to)671-673
Number of pages3
ISSN0026-8976
Publication statusPublished - 20 Jun 1995

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