DOI: 10.14469/hpc/5753 Metadata

Created: 2019-06-06 11:16

Last modified: 2019-06-06 12:00

Author: Charles ROMAIN

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	224KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	366KB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	1KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/5749	ACS_Catal_Revisions

Subject Keywords

Keyword	Value
Gibbs_Energy	-232.302093
inchi	InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2
inchikey	WYURNTSHIVDZCO-UHFFFAOYSA-N

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