Divide and Correlate: Mapping Electronic Correlations in Proteins via Local Cut-Wise Reconstruction
收藏DataCite Commons2025-12-24 更新2026-05-06 收录
下载链接：
https://dataverse.lib.unb.ca/citation?persistentId=doi:10.25545/OZX7DP
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资源简介：
This dataset contains one ORCA DFT input template used for all calculations, and individual ORCA output files for each spherical fragment radius (4, 5, and 6 Å) and the full-protein calculation. The inputs share the same settings, while the outputs differ according to each fragment’s local environment.
提供机构：
UNB
创建时间：
2025-12-08
