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Electronic Structure of the Cysteine Thiyl Radical: A DFT and Correlated ab Initio Study

✍ Scribed by van Gastel, Maurice; Lubitz, Wolfgang; Lassmann, Günter; Neese, Frank

Book ID: 121282687
Publisher: American Chemical Society
Year: 2004
Tongue: English
Weight: 222 KB
Volume: 126
Category: Article
ISSN: 0002-7863
DOI: 10.1021/ja038813l

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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