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On the Difference of the Properties between the Blue-Shifting Halogen Bond and the Blue-Shifting Hydrogen Bond

✍ Scribed by Wang, Weizhou; Zhang, Yu; Ji, Baoming


Book ID
121360323
Publisher
American Chemical Society
Year
2010
Tongue
English
Weight
112 KB
Volume
114
Category
Article
ISSN
1089-5639

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Blue-shifting hydrogen bond in the benze
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## Abstract __Ab initio__ complete optimizations at MP2/6‐31++G\*\* level have been performed in the T‐shaped geometry of the benzene–benzene and benzene–naphthalene complexes. To check the effect of the basis set superposition error (BSSE), optimizations have been done in the BSSE corrected and BS