Evaluation of the ONIOM(B3PW91:HF) hybrid method for modeling butyltin chlorides
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The Molecular Structure and Vibrational Spectrum of 6-bromo-8-thia-1,4-epoxybicyclo[4.3.0]non-2-ene
Geometric parameters and FT-IR spectrum of 6-bromo-8-thia-1,4epoxybicyclo[4.3.0]non-2-ene were computed by the HF, B3LYP, B3PW91 and mPW1PW91 methods in conjunction with the 6-31G(d,p) basis set. The calculated IR spectra are in a good agreement with the observed FT-IR spectrum. A general better performance of B3LYP, B3PW91 and mPW1PW91 versus HF was quantitatively characterized by using PAVF 1...
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