DOI: 10.14469/hpc/7335 Metadata

Created: 2020-08-14 07:20

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

Filename	Size	Type	Description
input.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	8MB	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

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

Subject Keywords

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

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