DOI: 10.14469/hpc/8220 Metadata

Created: 2021-05-14 09:23

Last modified: 2021-05-14 18:11

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	457KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	892KB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	1KB	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
Gibbs_Energy	-1417.389106
inchi	InChI=1S/C3H3.C.Fe/c1-3-2;;/h1-3H;;
inchikey	IBWULYNRZNIBTL-UHFFFAOYSA-N

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