Equilibrium inversion barrier of NH3 from extrapolated coupled-cluster pair energies

Journal of Computational Chemistry

Volumn 22, Issue 13, 2001, Pages 1306-1314

  Klopper, Wim ^a,b   Samson, Claire C M ^a,b   Tarczay, György ^a,b   Császár, Attila G ^a,b  

^a UTRECHT UNIVERSITY   (Netherlands)

^b EÖTVÖS LORÁND UNIVERSITY   (Hungary)

Author keywords

Ammonia; Basis set convergence; Coupled cluster theory; Inversion barrier; Pair energies

Indexed keywords

EID: 0035478932     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.1088     Document Type: Article

References (5)

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5. Rauk, A.; Allen, L. C.; Clementi, E. J Chem Phys 1970, 52, 4133.