DOI: 10.14469/hpc/7922 Metadata

Created: 2021-02-25 06:27

Last modified: 2021-02-27 16:31

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	6KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	12MB	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/7900	IRC pathways for SN2 reactions

Subject Keywords

Keyword	Value
inchi	InChI=1S/C8H9Cl.Br/c1-7(9)8-5-3-2-4-6-8;/h2-7H,1H3;/t7-;/m1./s1
inchikey	TVUFTWWIFBCGCN-OGFXRTJISA-N

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