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

Abstract

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-B3LYP3) 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</p