Nonempirical calculations of the one-bond (29)Si-(13)C spin-spin coupling constants taking into account relativistic and solvent corrections

The computational study of the one-bond (29)Si-(13)C spin-spin coupling constants has been performed at the second-order polarization propagator approximation (SOPPA) level in the series of 60 diverse silanes with a special focus on the main factors affecting the accuracy of the calculation includin...

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Vydané v:	Magnetic resonance in chemistry Ročník 52; číslo 8; s. 413
Hlavní autori:	Rusakova, Irina L, Rusakov, Yury Yu, Krivdin, Leonid B
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	England 01.08.2014
Predmet:	relativistic corrections DFT-PBE0 SOPPA(CCSD) basis set solvent effects SOPPA SOPPA(CC2) 29Si NMR silanes 29Si-13C spin-spin coupling constant
ISSN:	1097-458X, 1097-458X
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