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Experimentally-Based Recommendations of Density Functionals for Predicting Properties in Mechanically Interlocked Molecules

✍ Scribed by Benitez, Diego; Tkatchouk, Ekaterina; Yoon, Il; Stoddart, J. Fraser; Goddard, William A.


Book ID
127345493
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
246 KB
Volume
130
Category
Article
ISSN
0002-7863

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## Abstract Spectroscopic constants of the ground and next seven low‐lying excited states of diatomic molecules CO, N~2~, P~2~, and ScF were computed using the density functional theory SAOP/ATZP model, in conjunction with time‐dependent density functional theory (TD‐DFT) and a recently developed S