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.
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
