DOI: 10.14469/hpc/6176 Metadata

Created: 2019-09-27 08:49

Last modified: 2019-09-27 11:26

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	990	chemical/x-gaussian-input	Gaussian input file
gaussian.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	0	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	0	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	-379.920062
inchi	InChI=1S/C10/c1-2-4-6-8-10-9-7-5-3-1
inchikey	WECCCDDGRWMKBX-UHFFFAOYSA-N

Edit