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Computed IR spectra in the 900-400 cm−1 energy range: the theoretical spectrum Ip-IIn-IIIp from Figure 2 and the simulations also including a 10% contribution from IVn/gtt (Ip-IIn-IIIp+IVn/gtt), Vn (Ip-IIn-IIIp+Vn/gct) and VIp (Ip-IIn-IIIp+VIp/ttc). IR spectra line-shapes have been convoluted with Lorentzian functions with a HWHM of 1 cm−1.
