DOI: 10.14469/hpc/2056 Metadata

Created: 2017-01-10 14:55

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	873	chemical/x-gaussian-input	Gaussian input file
gaussian.log	51KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	1MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	1KB	chemical/x-cml	Optimised geometry
wavefunction.wfn	120KB	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
inchi	InChI=1S/CH4O4/c2-1(3,4)5/h2-5H
inchikey	RXCVUXLCNLVYIA-UHFFFAOYSA-N

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