Browsing by Subject "density functional theory"
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Data supporting the publication: "Assignment of the vibrational spectra of diiron nonacarbonyl, Fe2(CO)9" (2022-03)Infrared, Raman and INS spectra of Fe2(CO)9 and computational studies using Gaussian09 and CASTEP (v20). All data is present as ASCII. The vibrational spectra may be visualised using any standard program e.g. Excel or Origin.