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
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
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
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
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 |