Fig. 2: Energy surfaces of the dimethylpiperazine (DMP) system.
From: Rydberg electron stabilizes the charge localized state of the diamine cation
Relative energies in eV for neutral, Rydberg and ionized states of DMP calculated at coupled cluster level with single and double excitations (CCSD), equations-of-motion (EOM-)CCSD level and ionization potential (IP-)EOM-CCSD level, respectively, along the reaction path for the Rydberg state from the delocalized (D) to the localized (L) structure optimized at the linear-response spin-component scaled coupled cluster (LR-SCS-CC2) level. Source data are provided as a Source data file.
