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Benchmarking of density functionals for Z-azoarene half-lives via automated transition state search

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posted on 2021-02-17, 16:45 authored by Daniel AdrionDaniel Adrion, Steven Lopez

These folders contain optimized geometries of 11 azoarenes that were benchmarked with 28 density functionals and 5 basis sets.

Funding

NSF-OAC-1940307

ONR-N00014-12-1-0828

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Keywords

DFT Quantum chemistry Photoswtich thermal reactivity Azoarene thermal reactivity Azoarene isomerization benchmarking Photochemistry Computational Chemistry Organic Chemistry Quantum Chemistry

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