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Collection of computational results (wB97XD/6-311G(d,p), DLPNO/CCSD(T)/def2-TZVP) for the decomposition of tert-butyl peroxyformate in 29 solvents.

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-198

This dataset derived results are published in:

Manuscript title: Rationalizing the Mechanism of Peroxyformate Decomposition: Computational Insights to Understand Solvent Influence

Journal: Chem. Eur. J.

DOI: 10.1002/chem.202100755