DOI: 10.14469/hpc/5126 Metadata

Created: 2019-03-17 15:06

Last modified: 2019-03-18 09:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	4MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	16MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	3KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/5045	The Graham reaction: Deciding upon a "reasonable mechanism".

Subject Keywords

Keyword	Value
Gibbs_Energy	-1729.172134
inchi	InChI=1S/C2H3N2.2Cl.Na.6H2O/c1-2-3-4-2;;;;;;;;;/h1H3;;;;6*1H2
inchikey	HYMXWEAJRGOXQX-UHFFFAOYSA-N

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