Comparison of the TD-DFT transitions of NSC724998 compound, in CCl4 and DMSO, with the experimental UV-Vis absorption peaks, cfr. Fig. 3. astr: strong, w: weak, sh: shoulder.
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 prog
Data for:Lina Zhang † , Yi-Fan Hou † , Fuchun Ge, Pavlo O. Dral*. Energy-conserving molecular dynamics is not energy conserving. Phys. Chem. Chem. Phys. 2023 , Just A
