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• W2091229544 abstract "State-of-the-art ab initio quantum mechanical methods and large basis sets are employed for the study of the electronic structure of the first two states of CuC, (4)Sigma(-) and (2)Pi. A one-electron sigma bond state ((4)Sigma(-)) competes with a two-electron sigma-bond state ((2)Pi) for the ground state of the CuC system. The combined effects of core-valence correlation and relativity point to an X-state of (2)Pi symmetry with D(e)=51.9 kcal/mol and r(e)=1.772 A. The (4)Sigma(-) state is predicted to lie 2.1 kcal/mol higher at r(e)=1.787 A." @default.
• W2091229544 created "2016-06-24" @default.
• W2091229544 creator A5025812284 @default.
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• W2091229544 date "2008-11-05" @default.
• W2091229544 modified "2023-09-27" @default.
• W2091229544 title "The electronic structure of the two lowest states of CuC" @default.
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• W2091229544 doi "https://doi.org/10.1063/1.3005651" @default.
• W2091229544 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19045346" @default.
• W2091229544 hasPublicationYear "2008" @default.
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