DOI: 10.14469/hpc/6168 Metadata

Created: 2019-09-25 06:53

Last modified: 2019-09-25 18:13

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	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	16MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	3KB	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	-541.592940
inchi	InChI=1S/C14H14/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-14H/b2-1-,3-1-,4-2-,5-3-,6-4+,7-5+,8-6+,9-7+,10-8+,11-9+,12-10-,13-11-,14-12-,14-13-
inchikey	RYQWRHUSMUEYST-WKKSONJJSA-N

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