Peroxyformate

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

CC-BY-4.0

The original dataset source can be reviewed here
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

PreviewTitleAuthor(s)ProgramMethod(s)Basis SetEnergySolv.Vibr.
thumbnail.jpeg/2_butanol PyGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01RwB97XD6-311G(D,P)-248.261348984; Eh
thumbnail.jpeg/2_butanol Reactive_ComplexGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01RwB97XD6-311G(D,P)-670.407687344; Eh
thumbnail.jpeg/2_butanol TS_Peroxo_BreakGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01RwB97XD6-311G(D,P)-670.364210792; Eh
thumbnail.jpeg/2_butanol CarbonateGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01RwB97XD6-311G(D,P)-670.536298860; Eh
thumbnail.jpeg/2_butanol TS_DecompGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01RwB97XD6-311G(D,P)-670.516804959; Eh
thumbnail.jpeg/2_butanol CO2Garay Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01RwB97XD6-311G(D,P)-188.573602703; Eh
thumbnail.jpeg/2_butanol tBuOHGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01RwB97XD6-311G(D,P)-233.681379702; Eh
thumbnail.jpeg/2_butanol Py_Add_ProdGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01RwB97XD6-311G(D,P)-670.504254158; Eh
thumbnail.jpeg/2_butanol TS_Py_AdditionGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01RwB97XD6-311G(D,P)-670.497639823; Eh
thumbnail.jpeg/2_butanol PeroxyformateGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01RwB97XD6-311G(D,P)-422.137077728; Eh
thumbnail.jpeg/Acetone PyGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01RwB97XD6-311G(D,P)-248.262686311; Eh
thumbnail.jpeg/Acetone Reactive_ComplexGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01RwB97XD6-311G(D,P)-670.405620432; Eh
thumbnail.jpeg/Acetone TS_Peroxo_BreakGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01RwB97XD6-311G(D,P)-670.361812368; Eh
thumbnail.jpeg/Acetone CarbonateGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01RwB97XD6-311G(D,P)-670.537899828; Eh
thumbnail.jpeg/Acetone TS_DecompGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01RwB97XD6-311G(D,P)-670.516738538; Eh
thumbnail.jpeg/Acetone CO2Garay Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01RwB97XD6-311G(D,P)-188.578066833; Eh
thumbnail.jpeg/Acetone tBuOHGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01RwB97XD6-311G(D,P)-233.679327457; Eh
thumbnail.jpeg/Acetone Py_Add_ProdGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01RwB97XD6-311G(D,P)-670.504935797; Eh
thumbnail.jpeg/Acetone TS_Py_AdditionGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01RwB97XD6-311G(D,P)-670.495628430; Eh
thumbnail.jpeg/Acetone PeroxyformateGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01RwB97XD6-311G(D,P)-422.137855509; Eh
Collection's Items (Sorted by in order): 1 to 20 of 398
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