Large differences have been reported in previous SCF calculations of the NMR shielding tensor 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. © 1995 Taylor & Francis Ltd.
Research note: Scf calculations of the nmr shielding tensor for the ethylenic carbon atom in C3Cl4
Ruud, Kenneth;Koch, Henrik
1995
Abstract
Large differences have been reported in previous SCF calculations of the NMR shielding tensor 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. © 1995 Taylor & Francis Ltd.File in questo prodotto:
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