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

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
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

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
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

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