Localized and Delocalized Charge Distribution in a Diamine Cation and Rydberg Excited State: A Challenging Test for Density Functionals

This dataset contains potential energy surfaces (PESs) for the first excited Rydberg state of dimethylpiperazine (DMP). The calculations were performed using ΔSCF density functional theory in ORCA 6.1 with the aug-cc-pVDZ basis set. Two exchange–correlation functionals were used: PBE and a modifi