Co-crystal structure of HCN:ethane

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Provided by Chalmers University of Technology

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Dataset information

Catalog

Chalmers University of Technology catalog

Country of origin

Sweden

Updated

2024.10.30 07:53

Created

2024.10.30

Available languages

English

Keywords

molecular dynamics, astrokemi, DFT, DFT, co-crystals, astrochemistry, Crystal structure prediction, Titan, Titan, Chalmers University of Technology, kristallstrukturprediktion, samkristaller, molekyldynamik

Datasource

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Dataset description

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)

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