DOI: 10.14469/hpc/6072 Metadata

Created: 2019-08-31 07:38

Last modified: 2019-08-31 08:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	127KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	4MB	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/6069	Cyclo[14]carbon, cyclo[10]carbon and cyclo[6]carbon: The Kekule vibrations calculated.

Subject Keywords

Keyword	Value
Gibbs_Energy	-380.809282
inchi	InChI=1S/C10/c1-2-4-6-8-10-9-7-5-3-1
inchi	InChI=1S/C10H2/c1-2-4-6-8-10-9-7-5-3-1/h1,6H
inchikey	WECCCDDGRWMKBX-UHFFFAOYSA-N
inchikey	KPBCFCRYUWYTNI-UHFFFAOYSA-N
inchikey	WECCCDDGRWMKBX-UHFFFAOYSA-N

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