DOI: 10.14469/hpc/3610 Metadata

Created: 2018-02-11 06:45

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	4KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	4MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	8MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	1KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/3632	Peracetic acid expoxidation of hydroxyethene

Subject Keywords

Keyword	Value
inchi	InChI=1S/2C2H4O2/c3-2-1-4-2;1-2(3)4/h2-3H,1H2;1H3,(H,3,4)/t2-;/m0./s1
inchi	InChI=1S/C2H3O2.C2H4O.HO/c1-2(3)4;1-2-3;/h1H3;2-3H,1H2;1H
inchi	InChI=1S/2C2H4O2/c3-2-1-4-2;1-2(3)4/h2-3H,1H2;1H3,(H,3,4)/t2-;/m0./s1
inchikey	UTJMPNPDMPUYCT-DKWTVANSSA-N
inchikey	AFWMIIIHIWSVJM-UHFFFAOYSA-N
inchikey	UTJMPNPDMPUYCT-DKWTVANSSA-N

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