proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, Def2-TZVPP, => 2H2O, water attack on carbonyl imine, G = -1209.729062
DOI: 10.14469/hpc/11268 Metadata
Created: 2022-10-05 15:34
Last modified: 2022-10-06 17:47
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
checkpoint-16-5-8-7.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
checkpoint-16-5-8-7.log | 234KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 24MB | 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 | -1209.729062 |
inchi | InChI=1S/C8H5F3N2O3.CH2O.2H2O/c1-16-12-6-2-5(8(9,10)11)3-7(4-6)13(14)15;1-2;;/h2-4H,1H2;1H2;2*1H2 |
inchikey | UXDHRVDULOBAFN-UHFFFAOYSA-N |