DOI: 10.14469/hpc/1199 Metadata

Created: 2016-08-07 09:02

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	980	chemical/x-gaussian-input	Gaussian input file
gaussian.log	770KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	3MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	1KB	chemical/x-cml	Optimised geometry
wavefunction.wfn	178KB	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/1221	Anomeric interactions at atom centres

Subject Keywords

Keyword	Value
inchi	InChI=1S/2CH3O.Al.2H/c2*1-2;;;/h2*1H3;;;/q2*-1;+2;;
inchikey	CATDLNFNKMXISW-UHFFFAOYSA-N

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