DOI: 10.14469/hpc/5816 Metadata

Created: 2019-06-10 06:20

Last modified: 2019-06-10 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	7KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	227KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	10MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	3KB	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	-3593.972010
inchi	InChI=1S/C5H7O.2C2H4O2.2Ag.BrH/c1-3-4-5-6-2;2*1-2(3)4;;;/h1,4H,5H2,2H3;2*1H3,(H,3,4);;;1H/q;;;+1;+2;/p-3
inchi	InChI=1S/C5H7O.2C2H4O2.2Ag.BrH/c1-3-4-5-6-2;2*1-2(3)4;;;/h1,4H,5H2,2H3;2*1H3,(H,3,4);;;1H/q;;;2*+1;/p-2
inchi	InChI=1S/C5H7O.2C2H4O2.2Ag.BrH/c1-3-4-5-6-2;2*1-2(3)4;;;/h1,4H,5H2,2H3;2*1H3,(H,3,4);;;1H/q;;;+1;+2;/p-3
inchikey	KLGKYPIWSJFSOU-UHFFFAOYSA-L
inchikey	GSGZDBYAWAXDBH-UHFFFAOYSA-K

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