proxyozone nitrene extrusion saddle=2, guess(mix), G = -1056.761794

DOI: 10.14469/hpc/11287 Metadata

Created: 2022-10-07 11:44

Last modified: 2022-10-07 16:29

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
proxyozone-nitrene-2-2-6-3-2.gjf 1KB chemical/x-gaussian-input Gaussian input file
proxyozone-nitrene-2-2-6-3-2.log 573KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 28MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB 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 -1056.761794
inchi InChI=1S/C7H3F3N2O2.2CH2O/c8-7(9,10)4-1-5(11)3-6(2-4)12(13)14;2*1-2/h1-3H;2*1H2
inchikey DFCFBGDUGLXXFH-UHFFFAOYSA-N

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