Why Benchmark-quality computations are needed to reproduce 1-adamantyl cation NMR chemical shifts accurately

Journal of Physical Chemistry A

Volumn 115, Issue 11, 2011, Pages 2340-2344

  Harding, Michael E ^a,c   Gauss, Jürgen ^a   Von Ragué Schleyer, Paul ^b  

^a JOHANNES GUTENBERG UNIVERSITY   (Germany)

^b UNIVERSITY OF GEORGIA   (United States)

^c UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; CCSD; COUPLED-CLUSTER SINGLES AND DOUBLES; DENSITY FUNCTIONALS; EQUILIBRIUM GEOMETRIES; ERROR BOUND; HARTREE-FOCK; NMR CHEMICAL SHIFTS; NMR SHIELDING; PARALLEL COMPUTATION; PLESSET PERTURBATION THEORY; QUANTUM CHEMICAL COMPUTATIONS; SECOND ORDERS; TRIPLE EXCITATION;

BENCHMARKING; CHEMICAL SHIFT; ERROR ANALYSIS; PERTURBATION TECHNIQUES; POSITIVE IONS; QUANTUM CHEMISTRY; SHIELDING;

DENSITY FUNCTIONAL THEORY;

EID: 79952766806     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp1103356     Document Type: Article

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