Supporting Information for "Comparing the Structures and Photophysical Properties of Two Charge Transfer Co-crystals"
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https://figshare.com/articles/dataset/Supporting_Information_for_Comparing_the_Structures_and_Photophysical_Properties_of_Two_Charge_Transfer_Co-crystals_/24208431/1
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There are two main folders in this directory, named NpeTCNB and NpeTCNQ.<br>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.<br>The naming convention used is as follows:<br>1) The conformers name start with Str and with a number, ex: Str1, Str2, etc...<br>2) The functional is also included in the conformer name, ex: Str1-B3LYP, Str1-CAM-B3LYP<br>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)<br>4) When empirical dispersion is used, the file name has "GD3" in the name, ex: Str1-CAM-B3LYP-B0-GD3.log
提供机构：
E. Reynolds III, Joseph; Shivanna, Mohana; Yu, Christine J.; Cole-Filipiak, Neil C.; Ramasesha, Krupa; Abou Taka, Ali; Feng, Patrick; Allendorf, Mark D.; McCaslin, Laura M.; Stavila, Vitalie
创建时间：
2023-09-27
