DOI: 10.14469/hpc/345 Metadata

Created: 2016-03-30 10:23

Last modified: 2019-02-05 16:48

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	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	3MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	1KB	chemical/x-cml	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
inchi	InChI=1S/C2H6O.CH3.Br/c1-3-2;;/h1-2H3;1H3;
inchikey	Usage: babel [-i<input-type>] <name> [-o<output-type>] <name>
inchikey	OHUZBIWXOISWKH-UHFFFAOYSA-N
inchikey	Usage: babel [-i<input-type>] <name> [-o<output-type>] <name>
inchikey	OHUZBIWXOISWKH-UHFFFAOYSA-N

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