Article ID Journal Published Year Pages File Type
1410939 Journal of Molecular Structure 2010 11 Pages PDF
Abstract
MP2 estimates of certain interaction force constants are superior to those from B3LYP calculations. Abnormal scale factors for the torsional motion involving the O-B-O-C system identify deficiencies in the QC models employed.
Keywords
Related Topics
Physical Sciences and Engineering Chemistry Organic Chemistry
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Infrared and Raman spectra of trimethoxyborane isotopomers and quantum-chemical studies of structure and force field
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