DOI: 10.14469/hpc/8166 Metadata

Created: 2021-05-03 13:46

Last modified: 2021-05-04 07:02

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	4KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	102KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	23MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	3KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
inchi	InChI=1S/C6H5O.C4H6S/c7-6-4-2-1-3-5-6;1-4-5(2)3/h1-5H;2-3H3
inchikey	CQRIJOMSBMIROM-UHFFFAOYSA-N

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