DOI: 10.14469/hpc/5776 Metadata

Created: 2019-06-07 05:59

Last modified: 2019-06-07 06:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	6KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	5MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	2KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/344	braddock

Subject Keywords

Keyword	Value
Gibbs_Energy	-3218.668090
inchi	InChI=1S/C5H7O.C2H4O2.Ag.BrH/c1-3-4-5-6-2;1-2(3)4;;/h1,4H,5H2,2H3;1H3,(H,3,4);;1H/q;;+2;/p-2
inchi	InChI=1S/C5H7BrO.C2H3O2.Ag/c1-7-5-3-2-4-6;1-2(3)4;/h3-4H,5H2,1H3;1H3;/q;-2;+2
inchi	InChI=1S/C5H7O.C2H4O2.Ag.BrH/c1-3-4-5-6-2;1-2(3)4;;/h1,4H,5H2,2H3;1H3,(H,3,4);;1H/q;;+2;/p-2
inchikey	QAECADQLICHMTP-UHFFFAOYSA-N
inchikey	LAWFGWUASFULQM-UHFFFAOYSA-L

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