14,15N NMR Shielding Constants from Density Functional Theory
نویسندگان
چکیده
منابع مشابه
Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations.
Accurate sets of benchmark nuclear-magnetic-resonance shielding constants and spin-rotation constants are calculated using coupled-cluster singles-doubles (CCSD) theory and coupled-cluster singles-doubles-perturbative-triples [CCSD(T)] theory, in a variety of basis sets consisting of (rotational) London atomic orbitals. The accuracy of the calculated coupled-cluster constants is established by ...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2003
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp0346099