DOI: 10.14469/hpc/3617 Metadata

Created: 2018-02-13 07:50

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	3KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	95KB	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/3632	Peracetic acid expoxidation of hydroxyethene

Subject Keywords

Keyword	Value
Gibbs_Energy	-457.964406
inchi	InChI=1S/C2H4O3.C2H4O/c1-2(3)5-4;1-2-3/h4H,1H3;2-3H,1H2
inchikey	MNYOPIKLDMPBHW-UHFFFAOYSA-N

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