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HSIN: CALCULATED SPECTROSCOPIC PROPERTIES AND BARRIER HEIGHT TO ISOMERIZATION FOR HSIN
Peter Botschwina, Melanie Oswald, Eginhard Schick
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Abstract
$^{1}$G. Maier and J. Glatthaar. Angew. Chem. 106, 486 (1994). $^{2}$Coupled Cluster method with single and double excitation operators and a quasiperturbative treatment of the effects of connected triple excitations; K. Raghavachari, G.W. Trucks, J.A. Pople and M. Head-Gadon, Chem. Phys. Lett. 157, 479 (1959) $^{3}$MRCI. Multiconfiguration reference configuration interaction; H.J. Werner and P.J. Knowles, J. Chem. Phys. 89, 5803 (1988). $^{4}$Second-order perturbation theory according to Meller and Plesset.