Structure and spectra of the thioketenyl (HCCS) radical in its ground and first excited states obtained by ab initio coupled‐cluster methods

1996 ◽  
Vol 105 (7) ◽  
pp. 2735-2743 ◽  
Author(s):  
Péter G. Szalay
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Coupled Cluster ◽  
Coupled Cluster Methods ◽  
Cluster Methods

scholarly journals NMR parameters of FNNF as a test for coupled-cluster methods: CCSDT shielding and CC3 spin–spin coupling

2020 ◽  
Vol 22 (37) ◽  
pp. 21350-21359
Author(s):  
Michał Jaszuński ◽  
Stephan P. A. Sauer ◽  
Rasmus Faber ◽  
David J. D. Wilson
Keyword(s):  
Ab Initio ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Coupled Cluster ◽  
Nmr Parameters ◽  
Coupled Cluster Methods ◽  
Quantitative Accuracy ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling ◽  
Cluster Methods

NMR shielding and spin–spin coupling constants of cis and trans isomers of FNNF have been determined to near-quantitative accuracy from ab initio calculations.

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