proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, TS Def2-TZVPP guess(mix) G =-1056.835304 IRC reverse

DOI: 10.14469/hpc/11275 Metadata

Created: 2022-10-06 10:02

Last modified: 2022-10-06 17:47

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-16.gjf 1KB chemical/x-gaussian-input Gaussian input file
checkpoint-16.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint-16.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
inchi InChI=1S/C9H7F3N2O4/c10-9(11,12)6-3-7(13(15)16)5-8(4-6)14-17-1-2-18-14/h3-5H,1-2H2
inchi InChI=1S/C8H5F3N2O3.CH2O/c1-16-12-6-2-5(8(9,10)11)3-7(4-6)13(14)15;1-2/h2-4H,1H2;1H2
inchi InChI=1S/C9H7F3N2O4/c10-9(11,12)6-3-7(13(15)16)5-8(4-6)14-17-1-2-18-14/h3-5H,1-2H2
inchikey LBLYROFAOARFGA-UHFFFAOYSA-N
inchikey ZMIBSQMYNCLGKC-UHFFFAOYSA-N
inchikey LBLYROFAOARFGA-UHFFFAOYSA-N

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