DOI: 10.14469/hpc/3679 Metadata

Created: 2018-02-22 08:05

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	65MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	6KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/312	Amide

Subject Keywords

Keyword	Value
inchi	InChI=1S/C26H18BF6NO2/c28-20-11-18(12-21(29)24(20)32)27(34-15-16-7-3-1-4-8-16,19-13-22(30)25(33)23(31)14-19)36-26(35)17-9-5-2-6-10-17/h1-14H,15,34H2
inchikey	RBJDBTFMGRUYMU-UHFFFAOYSA-N

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