DOI: 10.14469/hpc/5795 Metadata

Created: 2019-06-07 17:30

Last modified: 2019-06-07 18:00

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	577KB	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	-3218.669892
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/C7H10O3.Ag.BrH/c1-4-5-7(9-3)11-10-6(2)8;;/h1,5,7H,2-3H3;;1H/q-1;+2;/p-1/t7-;;/m0../s1
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	WPGMDQGXXSPLLR-KLXURFKVSA-M
inchikey	LAWFGWUASFULQM-UHFFFAOYSA-L

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