A systematic comparison of second-order polarization propagator approximation (SOPPA) and equation-of-motion coupled cluster singles and doubles (EOM#CCSD) spin#spin coupling constants for selected singly bonded molecules, and the hydrides NH, HO, and HF and their protonated and deprotonated ions and hydrogen-bonded complexes

Journal of Chemical Theory and Computation

Volumn 4, Issue 6, 2008, Pages 967-973

  Del Bene, Janet E ^a   Alkorta, Ibon ^b   Elguero, José ^b  

^a YOUNGSTOWN STATE UNIVERSITY   (United States)

^b INSTITUTO DE QUÍMICA MÉDICA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 55449098401     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct800111j     Document Type: Article

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