Structural parameters and physicochemical data from quantum chemical calculations of the peroxyacyl nitrate derivatives RC(O)O2NO2

Author:

Buendía-Atencio CristianORCID,Parra Correa Darcy,Delgado Gómez Miguel ÁngelORCID,Pérez Cubides Javier AlonsoORCID,Lorett Velásquez Vaneza Paola

Publisher

Elsevier BV

Subject

Multidisciplinary

Reference9 articles.

1. M.J. Frisch, et al. Wallingford CT. Gaussian 09, Revision A.1 2009; GaussView, Version 5, R. Dennington, T. A. Keith, J. M. Millam, Semichem Inc., Shawnee Mission, KS, 2009; Thermochemistry description in https://gaussian.com/thermo/.

2. Thermochemistry and uv spectroscopy of alkyl peroxynitrates;Buendía-Atencio;J. Phys. Chem. A,2010

3. Composite methods and DFT investigations of the structures, vibrational frequencies and energies of SF5OOX (X=H, F and Cl) and their anions;Lorett-Velásquez;ChemistrySelect,2019

4. Gaussian-3 theory using density functional geometries and zero-point energies;Baboul;J. Chem. Phys.,1999

5. Gaussian-3 theory using reduced Mo/ller-Plesset order;Curtiss;J. Chem. Phys.,1999

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