Binding Energies of N-bearing Species on Interstellar Water Ice Mantles by Quantum Chemical Calculations

This dataset contains the atomic coordinates in XYZ format for the HF-3c optimized structures of N-bearing species adsorbed on the surfaces of both a periodic model of proton-ordered crystalline water ice and a periodic amorphous water ice model, obtained using the CRYSTAL17 computer code.

本数据集包含以XYZ格式存储的原子坐标，对应于质子有序结晶水冰周期性模型与周期性无定形水冰模型表面吸附的含氮物种的HF-3c优化结构，所有结构均通过CRYSTAL17计算程序获得。