DOI: 10.14469/hpc/3625 Metadata

Created: 2018-02-15 10:14

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	104KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	11MB	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/3630	Peracetic acid expoxidation of trans-dicyanoethene

Subject Keywords

Keyword	Value
Gibbs_Energy	-567.235814
inchi	InChI=1S/C4H2N2.C2H4O3/c5-3-1-2-4-6;1-2(3)5-4/h1-2H;4H,1H3/b2-1+;
inchikey	LUSMGEMEVQUYOR-TYYBGVCCSA-N

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