DOI: 10.14469/hpc/445 Metadata

Created: 2016-05-01 08:11

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	2KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	586KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	6MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	5KB	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/C11H19Br.C3H6O2/c1-10(2,3)8-7-9(12)11(4,5)6;1-3(2,4)5/h8H,1-6H3;1-2H3/t7-;/m1./s1
inchikey	BCVVJEDIZGYNHV-OGFXRTJISA-N

Edit