Willgerodt-Kindler TS6 E = -1338.45692241

DOI: 10.14469/hpc/7364 Metadata

Created: 2020-08-27 16:06

Last modified: 2020-08-30 10:00

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'
TS6-IRC.log 7MB chemical/x-gaussian-log Gaussian log file, IRC

Member of collection / collaboration

DOIDescription
10.14469/hpc/7356 The Willgerodt-Kindler Reaction: mechanistic reality check 3.

Subject Keywords

KeywordValue
Gibbs_Energy -1338.097182
inchi InChI=1S/C16H22N2O2S.H4N/c1-2-4-15(5-3-1)14-16(17-6-10-19-11-7-17)21-18-8-12-20-13-9-18;/h1-5,14H,6-13H2;1H4
inchi InChI=1S/C16H23N2O2S.H3N/c1-2-4-14(5-3-1)15-16(18(15)8-12-20-13-9-18)21-17-6-10-19-11-7-17;/h1-5,15-16H,6-13H2;1H3/t15-,16-;/m1./s1
inchi InChI=1S/C16H22N2O2S.H4N/c1-2-4-15(5-3-1)14-16(17-6-10-19-11-7-17)21-18-8-12-20-13-9-18;/h1-5,14H,6-13H2;1H4
inchikey SYBWINNUYOJNRU-QNBGGDODSA-N
inchikey HTGSOPYJQSUAKH-UHFFFAOYSA-N

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