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. 2016 Apr 15;7:11297. doi: 10.1038/ncomms11297

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Geometries of transition states TS-I and II from 9a with 1g were fully optimized by calculation using the B3LYP (Becke's three-parameter hybrid method using the Lee-Yang-Parr correlation functional) DFT with the 6-31G(d) basis set. Harmonic vibrational frequencies were computed for all stationary points to characterize them as saddle points.