Atomic Coordinates of iCOMs Adsorbed on a Crystalline Ice Model

Atomic coordinates in MOLDRAW format for B3LYP-D3/A-VTZ* optimized structures of interstellar complex organic molecules (iCOMs) adsorbed on a periodic model of proton-ordered crystalline water ice. The dataset was created using the CRYSTAL17 computer code and published by CERN and the European Commission under a CC-BY-4.0 license in March 2021. Each file can be converted for use with quantum mechanical programs like VASP and QE.

Use Cases

• Simulating molecular adsorption energies based on provided atomic coordinates.
• Studying interstellar chemistry by modeling iCOM interactions with ice grain surfaces.
• Converting molecular structures for input into other quantum mechanical software like VASP or QE.
• Benchmarking computational methods for molecular adsorption on crystalline substrates.

Strengths

• Structures are optimized using the B3LYP-D3/A-VTZ* method, a specific quantum chemistry approach.
• Data is provided in MOLDRAW format, which the description states can be easily converted for other quantum mechanical programs.
• Published under a permissive CC-BY-4.0 license by CERN and the European Commission.

Limitations

• Row count and dataset size are unknown, limiting suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• Last updated 2021-03-15; freshness should be verified.

Provenance

Source

CERN - European Organization for Nuclear Research and European Commission

Collection Method

Structures were optimized using the CRYSTAL17 computer code.

Freshness

Last updated 2021-03-15.