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Single-Bond Torsional Potentials in Conjugated Systems: A Comparison of ab Initio and Density Functional Results

✍ Scribed by Karpfen, Alfred; Choi, Cheol Ho; Kertesz, Miklos


Book ID
118117510
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
170 KB
Volume
101
Category
Article
ISSN
1089-5639

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A b initio calculations at several basis set levels were used to examine the rotational potential energy function around the C-C bond of l,Pdisilylethane, also known as disilabutane (DSB). The best basis set for this system was found to be the 3-21G(\*) basis, which was also used to verify the poten