Replication Data for: A Computational Protocol for VCD spectra of Cyclic Peptides

This dataset contains output files for a conformational search (CREST 2.8), optimized geometries, frequencies and Vibrational Circular Dichroism (VCD) properties (Gaussian 16 Rev. B.01) for the seven molecules cyclo(Ala-bAla-Ala-bAla), Cyclo(Ala-bAla-Pro-bAla), Cyclo(Pro-bAla-Pro-bAla), Cyclo(Boc-Cys-Pro-Gly-Cys-OMe), Cyclo(Boc-Cys-Pro-L-Leu-Cys-OMe), Cyclo(Boc-Cys-Pro-R-Leu-Cys-OMe) and Cyclo(Phe-D-Pro-Gly-Arg-Gly-Asp). The conformational search is done with CREST while the rest is done with GAUSSIAN 16. For more information about the computational protocols used to generate the data, please see the journal article. For Cyclo(Boc-Cys-Pro-R-Leu-Cys-OMe) the geometry of the transition state between conformers is identified with a NEB-TS calculations using the ORCA 5.0 software, while the frequencies and energies are calculated with Gaussian 16 Rev. B.01. Some of the zip files are large and we recommend to download with URL, see "Download via URL" here: https://guides.dataverse.org/en/5.6/user/find-use-data.html#downloading-via-url

本数据集收录了七种分子，包括环状(Ala-bAla-Ala-bAla)、环状(Ala-bAla-Pro-bAla)、环状(Pro-bAla-Pro-bAla)、环状(Boc-Cys-Pro-Gly-Cys-OMe)、环状(Boc-Cys-Pro-L-Leu-Cys-OMe)、环状(Boc-Cys-Pro-R-Leu-Cys-OMe)和环状(Phe-D-Pro-Gly-Arg-Gly-Asp)的构象搜索输出文件（CREST 2.8）、优化几何结构、频率以及振动圆二色谱（VCD）性质（Gaussian 16 Rev. B.01）。构象搜索采用CREST软件执行，其余计算则使用GAUSSIAN 16完成。关于生成数据的计算协议的详细信息，请参阅相关期刊文章。对于环状(Boc-Cys-Pro-R-Leu-Cys-OMe)，通过ORCA 5.0软件进行的NEB-TS计算确定了构象之间的过渡态几何结构，频率和能量则由Gaussian 16 Rev. B.01计算得出。部分zip文件体积较大，建议通过URL下载，详情请见“通过URL下载”部分，链接为：https://guides.dataverse.org/en/5.6/user/find-use-data.html#downloading-via-url