Supplementary computational data for "Highly Charged Porphyrin Molecular Wires"

This data set consists of the following nine files: (1) Calculated xyz coordinates (a) Coordinates of compound P3(3–): P3_A3.xyz (b) Coordinates of compound P5(5–): P5_A5.xyz (c) Coordinates of compound P7(7–): P7_A7.xyz (2) DFT_hyperfine_coupling_tensors (a) P3_A3_DFT_HF_tensors.txt (b) P5_A5_DFT_HF_tensors.txt (c) P7_A7_DFT_HF_tensors.txt (3) DFT_output_files (a) P3_A3_DFT_HF_calculation.out (b) P5_A5_DFT_HF_calculation.out (c) P7_A7_DFT_HF_calculation.out