DOI: 10.14469/hpc/7019 Metadata

Created: 2020-03-22 16:19

Last modified: 2020-03-24 08:27

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	367KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	2MB	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/333	blog

Subject Keywords

Keyword	Value
Gibbs_Energy	-515.605357
inchi	InChI=1S/C6H8O3.H3N/c7-3-1-2-6(4-8)5-9;/h1,3-7H,2H2;1H3/b3-1+;
inchi	InChI=1S/C6H11NO3/c7-11-10-3-1-2-6(4-8)5-9/h1,3-6H,2H2,7H3/b3-1+
inchi	InChI=1S/C6H8O3.H3N/c7-3-1-2-6(4-8)5-9;/h1,3-7H,2H2;1H3/b3-1+;
inchikey	ZCPMNLDZHBHBST-HNQUOIGGSA-N
inchikey	FCSMVVGROHTICU-KSMVGCCESA-N

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