Charting Hydrogen Bond Anisotropy
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https://zenodo.org/record/3551286
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资源简介：
Interaction energies of hydrogen bonded dimers using quantum mechanics. Each dome is a systematic scan of interaction geometries, where a target molecule is kept fixed, and a probe is moved in spherical coordinates. Collectively, the positions of the probe look like a dome over the target molecule. There are about 2000 geometries in each dome. The goal is to see how the interaction energy depends on the geometry of the interaction.
创建时间：
2020-05-21
