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Left: (top to bottom) NRVS PVDOS (
), Vibratz simulation (—), and DFT simulations using LACV3P**+ basis and PWPW91 functional (
) or B3LYP functional (– –) for Fe(S2C2H4)(CO)2(PMe3)2. Right: atomic motion in normal modes at (a) 626 cm−1 in Vibratz simulation, (b) 636 cm−1 in DFT simulation using PWPW91 functional and LACV3P**+ basis.
