Research Data for "Reducing Undesired Solubility of Squarephaneic Tetraimide for Use as an Organic Battery Electrode Material"

Research Data underlying the manuscript "Reducing Undesired Solubility of Squarephaneic Tetraimide for Use as an Organic Battery Electrode Material" by Bowen Ding, Manik Bhosale, Troy L.R. Bennett, Martin Heeney, Felix Plasser, Birgit Esser and Florian Glöcklhofer.Content (names of folders and files are given in bold).Computations were performed on SqTI-H in various electronic states:OPT_neut: neutral ground stateOPT_1M: charged state (1-)OPT_2M: charged state (2-)OPT_3M: charged state (3-)OPT_4M: charged state (4-)OPT_4M-trip: charged state (4-), tripletOPT_2P: charged state (2+)Each optimisation folder contains the following:qchem.[in/out]: input/output for geometry optimisationfinal.xyz: optimised geometryFreq/qchem.[in/out]: Input/output file for frequency computationSOLV/qchem.[in/out]: Input/output file for solvated calculation used to determine redox potentialstNICS/gaussian[.com,.log]: Input/output file for NICS computation underlying the VIST plotsAdditional r2-SCAN-3c computations for dimers: monomer.r2-scan, H-bond.r2-scan, stack.r2-scan.

本研究数据集为《降低方形四亚胺的未期望溶解度，以用作有机电池电极材料》一文中提出的实验数据。文中作者Bowen Ding、Manik Bhosale、Troy L.R. Bennett、Martin Heeney、Felix Plasser、Birgit Esser和Florian Glöcklhofer详细描述了数据集的内容，包括文件夹和文件的命名：

内容（文件夹和文件名称以粗体表示）：

计算在SqTI-H的不同电子状态下进行：
OPT_neut：中性基态
OPT_1M：带电态（1-）
OPT_2M：带电态（2-）
OPT_3M：带电态（3-）
OPT_4M：带电态（4-）
OPT_4M-trip：带电态（4-），三重态
OPT_2P：带电态（2+）

每个优化文件夹包含以下内容：
qchem.[in/out]：几何优化的输入/输出文件
final.xyz：优化后的几何结构
Freq/qchem.[in/out]：频率计算的输入/输出文件
SOLV/qchem.[in/out]：用于确定氧化还原电位的溶剂化计算的输入/输出文件
stNICS/gaussian[.com,.log]：NICS计算的输入/输出文件，为VIST图提供基础

此外，对二聚体进行了额外的r2-SCAN-3c计算：单体.r2-scan，氢键.r2-scan，堆叠.r2-scan。