DOI: 10.14469/hpc/6040 Metadata

Created: 2019-08-26 06:57

Last modified: 2019-08-26 07:00

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	226KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	0	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	-683.921374
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

Edit