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Application of gradient-corrected density functional theory to the structures and thermochemistries of ScF3, TiF4, VF5, and CrF6

✍ Scribed by Russo, Thomas V.; Martin, Richard L.; Jeffrey Hay, P.


Book ID
120049371
Publisher
American Institute of Physics
Year
1995
Tongue
English
Weight
398 KB
Volume
102
Category
Article
ISSN
0021-9606

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Optimized metal᎐ligand M᎐L bond lengths for 17 classical Werner-type transition-metal Ž . complexes were calculated using the local density approximation LDA and a gradient-Ž . ## corrected GC extension. GCs lengthen the bonds by between 0.02 and 0.09 A relative to ˚the LDA results. The latter ran