DOI: 10.14469/hpc/7638 Metadata

Created: 2020-12-09 10:39

Last modified: 2020-12-10 15:26

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	3MB	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
inchi	InChI=1S/C6H6.C2H2.CH3I/c1-2-4-6-5-3-1;2*1-2/h1-6H;1-2H;1H3
inchi	InChI=1S/C6H7.C3H5I/c1-2-4-6-5-3-1;1-3-4-2/h1-5H,6H2;3-4H,2H3
inchi	InChI=1S/C6H6.C2H2.CH3I/c1-2-4-6-5-3-1;2*1-2/h1-6H;1-2H;1H3
inchikey	OOLWKYFAPYMWPZ-UHFFFAOYSA-N
inchikey	AQHDMPBGVOVJDO-UHFFFAOYSA-N
inchikey	OOLWKYFAPYMWPZ-UHFFFAOYSA-N

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