DOI: 10.14469/hpc/649 Metadata

Created: 2016-06-14 17:13

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	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	14MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	4KB	chemical/x-cml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/344	braddock

Subject Keywords

Keyword	Value
inchi	InChI=1S/C13H21BrClO3.Br/c1-7-5-13-10(15)6-12(18-13)9(14)3-4-11(16)8(2)17-7;/h4,7-13,16H,3,5-6H2,1-2H3;/t7-,8+,9+,10-,11-,12+,13-;/m1./s1
inchi	InChI=1S/C13H21BrClO3.BrH/c1-7-5-13-10(15)6-12(18-13)9(14)3-4-11(16)8(2)17-7;/h4,7-13,16H,3,5-6H2,1-2H3;1H/t7-,8+,9+,10-,11-,12+,13-;/m1./s1
inchikey	CHPXGMWQXONRPZ-YUTAABOWSA-N
inchikey	ZLBXEGBVDHSBEV-YUTAABOWSA-N

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