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

Filename	Size	Type	Description
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

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

Subject Keywords

Keyword	Value
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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