Dataset: NMR chemical shift of confined 129Xe: coordination number, paramagnetic channels and molecular dynamics in a cryptophane-A biosensor
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资源简介：
trj.tar.gz: All MD trajectories. xcontrol.txt: Typical xtb input file for the MD simulations. basis.txt: The MHA basis set for Xe in Turbomole format. control: Typical Turbomole input file for the shielding calculations. DOI: https://doi.org/10.1039/D3CP02695G
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Perttu Hilla创建时间：
2025-02-18
