Willgerodt-Kindler Int3 Full + NH3 G = -1338.120051

DOI: 10.14469/hpc/7307 Metadata

Created: 2020-07-27 14:13

Last modified: 2020-08-14 11:15

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 3KB chemical/x-gaussian-input Gaussian input file
gaussian.log 467KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 46MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 6KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/7336 The Willgerodt-Kindler Reaction: mechanistic reality check 2.

Subject Keywords

KeywordValue
Gibbs_Energy -1338.120051
inchi InChI=1S/C12H14NOS.C4H9NO.H3N/c1-11(12-5-3-2-4-6-12)15-13-7-9-14-10-8-13;1-3-6-4-2-5-1;/h1-6H,7-10H2;5H,1-4H2;1H3
inchi InChI=1S/C12H14NOS.C4H9NO.H3N/c1-2-4-11(5-3-1)12-10-15(12)13-6-8-14-9-7-13;1-3-6-4-2-5-1;/h1-5,10H,6-9H2;5H,1-4H2;1H3
inchi InChI=1S/C12H14NOS.C4H9NO.H3N/c1-11(12-5-3-2-4-6-12)15-13-7-9-14-10-8-13;1-3-6-4-2-5-1;/h1-6H,7-10H2;5H,1-4H2;1H3
inchikey ARWXZJJOMCLKSO-UHFFFAOYSA-N
inchikey PFBKSFICLGVKGV-UHFFFAOYSA-N

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