C2 synthesis, reactant TS for Ph migration , 1,3,5-amino, TS -771.384381
DOI: 10.14469/hpc/5734 Metadata
Created: 2019-06-03 07:10
Last modified: 2019-06-03 08:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 7KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 14MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 2KB | application/xml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -771.384381 |
inchi | InChI=1S/C6H8N3.C2I/c7-4-1-5(8)3-6(9)2-4;1-2-3/h1-2H,7-9H2; |
inchi | InChI=1S/C8H9IN3/c1-2-9-8-6(11)3-5(10)4-7(8)12/h3-4,9H,10-12H2 |
inchi | InChI=1S/C6H8N3.C2I/c7-4-1-5(8)3-6(9)2-4;1-2-3/h1-2H,7-9H2; |
inchikey | ILMSPDJIQYJCDH-UHFFFAOYSA-N |
inchikey | NKMLGMAGPTWKQJ-UHFFFAOYSA-N |