DOI: 10.14469/hpc/6036 Metadata

Created: 2019-08-22 20:03

Last modified: 2019-08-25 09:06

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	270KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	68MB	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/6038	Cyclo[18]carbon: The Kekule vibration calculated

Subject Keywords

Keyword	Value
Gibbs_Energy	-685.648366
inchi	InChI=1S/C18/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1
inchikey	GPWDPLKISXZVIE-UHFFFAOYSA-N

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