DOI: 10.14469/hpc/6639 Metadata

Created: 2020-01-06 06:44

Last modified: 2020-01-06 07:44

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	692KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	2MB	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/6624	The singlet and open shell high-spin states of [4], [6] and [8]-annulenes and their Kekule vibrational modes

Subject Keywords

Keyword	Value
Gibbs_Energy	-307.853691
inchi	InChI=1S/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7-
inchikey	KDUIUFJBNGTBMD-BONZMOEMSA-N

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