DOI: 10.14469/hpc/5638 Metadata

Created: 2019-05-16 08:44

Last modified: 2019-05-16 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	8KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	372KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	23MB	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/C6F5I.C2.BF4/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-2;2-1(3,4)5
inchi	InChI=1S/C8HBF9I/c1-2-19-8-6(13)4(11)3(10)5(12)7(8)17-18-9(14,15)16/h19H
inchi	InChI=1S/C6F5I.C2.BF4/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-2;2-1(3,4)5
inchikey	KNUXKKWKIQIVMC-UHFFFAOYSA-N
inchikey	XPMDJLAOJDBTPH-UHFFFAOYSA-N
inchikey	KNUXKKWKIQIVMC-UHFFFAOYSA-N

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