proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, Def2-TZVPP guess(mix) => 3H2O solvating oxygen, G = -1286.150158 DG = 23.2

DOI: 10.14469/hpc/11281 Metadata

Created: 2022-10-06 17:44

Last modified: 2022-10-06 18:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
ff-2-4-4-3-4-7.gjf 2KB chemical/x-gaussian-input Gaussian input file
ff-2-4-4-3-4-7.log 321KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 45MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/11269 Nitroaryls- A less-toxic alternative to ozonolysis: modelling the final step to form carbonyls.

Subject Keywords

KeywordValue
Gibbs_Energy -1286.150158
inchi InChI=1S/C8H5F3N2O3.CH2O.3H2O/c1-16-12-6-2-5(8(9,10)11)3-7(4-6)13(14)15;1-2;;;/h2-4H,1H2;1H2;3*1H2
inchikey AEXRBRZERMXSGH-UHFFFAOYSA-N

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