Inorganic chemistry

Electronic Structures and Spin Density Distributions of BrO2 and (HO) 2BrO Radicals. Mechanisms for Avoidance of Hypervalency and for Spin Delocalization and …

R Glaser, C Camasta

文献索引：Char, P. Narasimha; Sondu, S.; Sethuram, B.; Rao, T. Navaneeth Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical & Analytical, 1987 , vol. 26, # 9 p. 749 - 751

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摘要

... Select a Journal or Book ... basis set(31) 6-311++G(2df,2dp) for the MP2(full)/6-311G* structures; QCISD(full)/6-311++G(2df,2pd)//MP2(full)/6-311G* (:= Q2 for short) and QCISD(full,T)/6-311 ... Table 1. Relative and Reaction Energies Computed with the MP2 Structures a , b , c. ...