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

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DataCite Commons2021-02-17 更新2024-07-28 收录
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资源简介:

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

提供机构:
figshare
创建时间:
2021-02-17
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