Co-crystal structure of HCN:ethane

Selected crystal structures of co-crystals between HCN and ethane are provided in .cif format (readable e.g., by VESTA). Structures were predicted at the vdW-DF2 level of theory using CALYPSO v6 combined with the Vienna Ab initio Software Package (VASP) version 5.4.4 (details provided in doi:10.26434/chemrxiv-2024-t8l8v)

Data for PBE-D3(BJ)/DZVP molecular dynamics simulation of 1:4 intercalated co-crystal structure (readable e.g., by VMD). Simulation made using CP2K, v2024.1 span 20ps.

Movie of molecular dynamics simulation of 1:4 intercalated co-crystal structure at 90 K (mp4 file)