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Computational data for: 'A permanently porous chalcogen-bonded organic framework with an unprecedented ensemble of adsorption, assembly, dynamics, and electronic properties'

Eckstein, Brian
; 
Colorado School of Mines. Department of Chemistry
; 
Martin, Hannah
; 
Moghadasnia, Michael
; 
Halder, Arijit
; 
Brodale, Parker
; 
Le Magueres, Pierre
; 
Butler, Patrick W. V.
; 
Forrest, Katherine A.
; 
Ritter, Logan
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2025-08
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Datasets - Chemistry
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ChOF_MCTS_SI_data_Aug_2025.zip
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ChOF_Electronic_Band_Structures_SI_Aug_2025.zip
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https://hdl.handle.net/11124/181061
 https://doi.org/10.25676/11124/181061
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Abstract
Computational data related to Crystal Structure Prediction, Monte Carlo Simulations, and electronic structure calculations of Trip3Tez and T2 reported in "A Permanently Porous Chalcogen-Bonded Organic Framework with an Unprecedented Ensemble of Adsorption, Assembly, Dynamics, and Electronic Properties".
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Licenses/restrictions placed on the data, or limitations of reuse: CC-BY
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