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24DMP-SM-rev.pdf (3.21 MB)

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posted on 2024-06-24, 04:05 authored by Mike Barth, Isabelle Kleiner, Ha Vinh Lam Nguyen
Nuclear coordinates for the optimized structures, basis set variation, Fourier coefficients of the potential curves and the 2D-PES, potential energy surface depending on the dihedral angles α1 and α2 calculated at the at the MP2/6-311++G(d,p) and B3LYP-D3BJ/6-311++G(d,p) levels of theory, and frequency list

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