DOI: 10.14469/hpc/3611 Metadata

Created: 2018-02-11 10:38

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	260KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	8MB	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/3628	Peracetic acid expoxidation of cyanoethene

Subject Keywords

Keyword	Value
inchi	InChI=1S/C3H3NO.C2H4O2/c4-1-3-2-5-3;1-2(3)4/h3H,2H2;1H3,(H,3,4)/t3-;/m1./s1
inchikey	BGTLYASXSYMTPZ-AENDTGMFSA-N

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