DOI: 10.14469/hpc/7764 Metadata

Created: 2021-01-04 06:46

Last modified: 2021-01-04 09:33

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	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	4MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	2KB	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/C6H5I.C6/c7-6-4-2-1-3-5-6;1-4-2-6(4)3-5(1)6/h1-5H;
inchi	InChI=1S/C12H6I/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h5-7,9-10,13H
inchi	InChI=1S/C6H5I.C6/c7-6-4-2-1-3-5-6;1-4-2-6(4)3-5(1)6/h1-5H;
inchikey	ITIDAXGZIPTFHT-UHFFFAOYSA-N
inchikey	RQNRBFMGPXALOU-UHFFFAOYSA-N
inchikey	ITIDAXGZIPTFHT-UHFFFAOYSA-N

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