Data for article »On the alleged importance of the molecular electron-donating ability and the HOMO–LUMO gap in corrosion inhibition studies«

This dataset contains the raw computational data required to reproduce the findings of the manuscript entitled »On the alleged importance of the molecular electron-donating ability and the HOMO–LUMO gap in corrosion inhibition studies« by A. Kokalj, submitted to Corrosion Science (2020).

The zip file unzips into the folder "Kokalj_Data". Please read the file "README.txt" therein for further description of the files.

本数据集包含复现A. Kokalj投稿至《Corrosion Science》（2020年）的论文《论分子给电子能力与最高占据分子轨道-最低未占据分子轨道（HOMO–LUMO）能隙在缓蚀研究中的所谓重要性》所需的原始计算数据。该压缩文件解压后将生成名为"Kokalj_Data"的文件夹，请阅读其中的"README.txt"文件以获取各文件的详细说明。