C2 synthesis, reactant for Ph migration , 1,3,5-tricyano G=-882.078565

DOI: 10.14469/hpc/5732 Metadata

Created: 2019-05-30 17:06

Last modified: 2019-05-30 18:00

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 15MB 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 -882.078565
inchi InChI=1S/C9H2N3.C2I/c10-4-7-1-8(5-11)3-9(2-7)6-12;1-2-3/h1-2H;
inchi InChI=1S/C11H3IN3/c1-2-12-11-9(6-14)3-8(5-13)4-10(11)7-15/h3-4,12H
inchi InChI=1S/C9H2N3.C2I/c10-4-7-1-8(5-11)3-9(2-7)6-12;1-2-3/h1-2H;
inchikey WPWREAWMMZYPKU-UHFFFAOYSA-N
inchikey YAAWFEBHTLPALL-UHFFFAOYSA-N

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