DOI: 10.14469/hpc/3882 Metadata

Created: 2018-03-12 06:54

Last modified: 2022-07-28 16:01

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	8MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	6MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	4KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'
atrop.gif	4MB	image/gif	Animation of IRC
IRC.pdf	321KB	application/pdf	IRC Plot

Member of collection / collaboration

DOI	Description
10.14469/hpc/10735	Atropisomerisation in dichloropolysiphenol

Subject Keywords

Keyword	Value
inchi	InChI=1S/C14H10Cl2O4/c15-11-9-5(3-7(17)13(11)19)1-2-6-4-8(18)14(20)12(16)10(6)9/h3-4,17-20H,1-2H2
inchikey	NRMHOUWDNIUUDV-UHFFFAOYSA-N

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