posted on 2024-06-24, 04:05authored byMike 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