Supporting Information for "Comparing the Structures and Photophysical Properties of Two Charge Transfer Co-crystals"

There are two main folders in this directory, named NpeTCNB and NpeTCNQ. Each folder of these two has three folders named Ground_State_Calculations, TDDFT_Calculations, and PBC_Calculation. These folders has the structures that are reported in the manuscript. The naming convention used is as follows: 1) The conformers name start with Str and with a number, ex: Str1, Str2, etc... 2) The functional is also included in the conformer name, ex: Str1-B3LYP, Str1-CAM-B3LYP 3) The basis sets are labeled as: a) B0 for 6-31G(d,p) b) B1 for 6-31+G(d,p) c) B2 for 6-311+G(d,p) 4) When empirical dispersion is used, the file name has "GD3" in the name, ex: Str1-CAM-B3LYP-B0-GD3.log