DOI: 10.14469/hpc/8445 Metadata

Created: 2021-07-17 08:47

Last modified: 2021-07-21 07:29

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	4KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	181KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	4MB	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	-720.233073
inchi	InChI=1S/C6H5.C3H2.C2I/c1-2-4-6-5-3-1;1-2-3-1;1-2-3/h1-5H;1-2H;
inchi	InChI=1S/C8H6I.C3H2/c1-2-9-8-6-4-3-5-7-8;1-2-3-1/h3-7,9H;1-2H
inchi	InChI=1S/C6H5.C3H2.C2I/c1-2-4-6-5-3-1;1-2-3-1;1-2-3/h1-5H;1-2H;
inchikey	JVLXHCOAHCXJGK-UHFFFAOYSA-N
inchikey	KRLYOHFLPFXBPF-UHFFFAOYSA-N

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