DOI: 10.14469/hpc/6152 Metadata

Created: 2019-09-22 08:36

Last modified: 2019-09-25 06:46

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	509	chemical/x-gaussian-input	Gaussian input file
gaussian.log	81KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	110KB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	749	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/2097	Error

Subject Keywords

Keyword	Value
Gibbs_Energy	-39.946176
inchi	InChI=1S/CH4/h1H4
inchikey	VNWKTOKETHGBQD-UHFFFAOYSA-N

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