DOI: 10.14469/hpc/8680 Metadata

Created: 2021-07-26 17:50

Last modified: 2021-07-28 11:45

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	478	chemical/x-gaussian-input	Gaussian input file
gaussian.log	82KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	105KB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	754	application/xml	Optimised geometry
wavefunction.wfn	3KB	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
Gibbs_Energy	-39.998584
inchi	InChI=1S/CH4/h1H4
inchikey	VNWKTOKETHGBQD-UHFFFAOYSA-N

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