DOI: 10.14469/hpc/5641 Metadata

Created: 2019-05-17 05:54

Last modified: 2019-05-17 06:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	523KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	2MB	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
Gibbs_Energy	-326.244216
inchi	InChI=1S/C7H9N/c1-5-6-7-8(2,3)4/h2-4H3
inchikey	YTWITTCMUGAOMU-UHFFFAOYSA-N

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