Binding energies of ethanol and ethylamine on interstellar water ices

This Supporting Material contains the fractional coordinates of HF-3c optimized adsorption complexes for crystalline and amorphous periodic ice models in .mol format, editable with MOLDRAW, using CRYSTAL17 computer code of: Ethylamine and ethanol adsorption complexes on crystalline ice (CI); Ethylamine and ethanol adsorption complexes on amorphous ice (ASW); A-layer and B-layer (100) surfaces of EtNH2, plus three adsorption complexes of ethylamine on these surfaces; A-layer and B-layer (010) surfaces of EtOH, plus three adsorption complexes of ethanol on these surfaces.

本补充材料包含基于CRYSTAL17计算程序、经HF-3c方法优化得到的周期性晶态冰与非晶态冰模型吸附复合物的分数坐标，文件格式为.mol，可使用MOLDRAW进行编辑，具体包括：乙胺与乙醇在晶态冰（CI）上的吸附复合物；乙胺与乙醇在非晶态冰（ASW）上的吸附复合物；乙胺的A层与B层(100)晶面，以及乙胺在这些晶面上的三种吸附复合物；乙醇的A层与B层(010)晶面，以及乙醇在这些晶面上的三种吸附复合物。