proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, Def2-TZVPP, water attack on carbonyl imine, => liberation of hydroxylamine, 3H2O, G = -1171.683152

DOI: 10.14469/hpc/11265 Metadata

Created: 2022-10-05 11:38

Last modified: 2022-10-05 12:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-14-2-3-4-5-3-5.gjf 2KB chemical/x-gaussian-input Gaussian input file
checkpoint-14-2-3-4-5-3-5.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint-14.fchk 22MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
Gibbs_Energy -1171.683152
inchi InChI=1S/C7H5F3N2O3.CH2O.2H2O/c8-7(9,10)4-1-5(11-13)3-6(2-4)12(14)15;1-2;;/h1-3,11,13H;1H2;2*1H2
inchikey MJCRMFBCHLAVFB-UHFFFAOYSA-N

Edit