DOI: 10.14469/hpc/8470 Metadata

Created: 2021-07-18 09:35

Last modified: 2021-07-21 07:29

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	853	chemical/x-gaussian-input	Gaussian input file
gaussian.log	109KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	480KB	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	-230.413639
inchi	InChI=1S/2C3H2/c2*1-2-3-1/h2*1-2H
inchikey	PJFGBPUPLVHKCX-UHFFFAOYSA-N

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