DOI: 10.14469/hpc/5609 Metadata

Created: 2019-05-07 08:19

Last modified: 2019-05-07 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	9KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	16MB	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/C6H5.C2I.BF4/c1-2-4-6-5-3-1;1-2-3;2-1(3,4)5/h1-5H;;
inchi	InChI=1S/C8H5BF4I/c1-2-14-7-5-3-4-6-8(7)15-13-9(10,11)12-14/h3-6H
inchi	InChI=1S/C6H5.C2I.BF4/c1-2-4-6-5-3-1;1-2-3;2-1(3,4)5/h1-5H;;
inchikey	OVWPRQPWIVFKPD-UHFFFAOYSA-N
inchikey	SHQMUYAIOPBDME-UHFFFAOYSA-N
inchikey	OVWPRQPWIVFKPD-UHFFFAOYSA-N

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