Anomeric AlH2 centre

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

FilenameSizeTypeDescription
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

DOIDescription
10.14469/hpc/1221 Anomeric interactions at atom centres

Subject Keywords

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

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