DOI: 10.14469/hpc/3169 Metadata

Created: 2017-10-09 19:10

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	4KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	982KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	5MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	590	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/I2.2I/c1-2;;
inchi	InChI=1S/I4/c1-4(2)3
inchi	InChI=1S/I2.2I/c1-2;;
inchikey	SYKLCVKBZHUEPW-UHFFFAOYSA-N
inchikey	TVQYZUKTYHLJMU-UHFFFAOYSA-N
inchikey	SYKLCVKBZHUEPW-UHFFFAOYSA-N

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