Improving the CASTEP calculation of 13C solid-state NMR chemical shifts of fl...

This data package contains folders of all GIPAW (CASTEP) calculations - geometry optimization as well as NMR parameter calculations - done for the two molecules efavirenz and...本数据包内含针对依非韦伦（efavirenz）与……两种分子完成的全部GIPAW（CASTEP）计算结果文件夹——涵盖几何优化与核磁共振（Nuclear Magnetic Resonance, NMR）参数计算两类任务——