Willgerodt-Kindler reactant Full + NH3 for PT G = -1338.199761

DOI: 10.14469/hpc/7305 Metadata

Created: 2020-07-27 14:12

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 2MB 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 -1338.199761
inchi InChI=1S/C16H23N2O2S.H3N/c1-2-4-15(5-3-1)16(17-6-10-19-11-7-17)14-21-18-8-12-20-13-9-18;/h1-5H,6-14H2;1H3
inchi InChI=1S/C16H26N3O2S/c17-23-19(8-12-21-13-9-19)22-14-16(15-4-2-1-3-5-15)18-6-10-20-11-7-18/h1-5H,6-14,17H2
inchi InChI=1S/C16H23N2O2S.H3N/c1-2-4-15(5-3-1)16(17-6-10-19-11-7-17)14-21-18-8-12-20-13-9-18;/h1-5H,6-14H2;1H3
inchikey RBFZBOUYYHNCGZ-UHFFFAOYSA-N
inchikey KPGNXENRMNCGRQ-UHFFFAOYSA-N

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