DOI: 10.14469/hpc/4780 Metadata

Created: 2018-11-08 19:09

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	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	10MB	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/4786	Ethanimidoperoxoic acid epoxidation of propene

Subject Keywords

Keyword	Value
Gibbs_Energy	-402.063811
inchi	InChI=1S/C3H6.C2H5NO2/c1-3-2;1-2(3)5-4/h3H,1H2,2H3;3H2,1H3
inchikey	ZWGQTKWGNQRQII-UHFFFAOYSA-N

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