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Ab Initio Prediction of Boron Compounds Arising from Borozene: Structural and Electronic Properties

✍ Scribed by G. Forte; A. La Magna; I. Deretzis; R. Pucci

Book ID
107470584
Publisher
Springer-Verlag
Year
2009
Tongue
English
Weight
445 KB
Volume
5
Category
Article
ISSN
1931-7573

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## Abstract The lowest‐energy structures and electronic properties of the BLi__~n~__ (__n__ = 1–7) clusters are reported using the B3LYP, MP2, and CCSD(T) methods with the aug‐cc‐pVDZ basis set. Though the results at the B3LYP level agree well with those at the CCSD(T) level, the MP2 method is rath