Calculated total system energy for single Cu²⁺or Fe³⁺ ion adsorbed on TATB dimer at different sites. Energy unit: eV.

Energy	Cu	Fe
E S1	−678.26	−681.18
E S2	−678.35	−679.2
E S3	−678.73	−680.86
E S4	−678.410	−682.35
E S5	−678.00	−682.38
E S6	−678.33	−681.63
E S7	−679.18	−681.64