DOI: 10.14469/hpc/5777 Metadata

Created: 2019-06-07 06:01

Last modified: 2019-06-07 07:00

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	2MB	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	-3218.720984
inchi	InChI=1S/C5H7BrO.C2H3O2.Ag/c1-7-5-3-2-4-6;1-2(3)4;/h3-4H,5H2,1H3;1H3;
inchi	InChI=1S/C5H7BrO.C2H4O2.Ag/c1-7-5-3-2-4-6;1-2(3)4;/h3-4H,5H2,1H3;1H3,(H,3,4);/q;;+1/p-1
inchi	InChI=1S/C5H7BrO.C2H3O2.Ag/c1-7-5-3-2-4-6;1-2(3)4;/h3-4H,5H2,1H3;1H3;
inchikey	BDZWAZDUPROUSZ-UHFFFAOYSA-M
inchikey	KODUFLJYZGQAKZ-UHFFFAOYSA-N

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