nh4OH, 4 waters TS cs NH4 product

DOI: 10.14469/hpc/334 Metadata

Created: 2016-03-19 19:39

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 4KB chemical/x-gaussian-input Gaussian input file
gaussian.log 216KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 5MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 2KB chemical/x-cml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
inchi InChI=1S/H4N.4H2O.HO/h1H4;4*1H2;1H
inchikey Usage: babel [-i<input-type>] <name> [-o<output-type>] <name>
inchikey MJAAGSVSCDPYPI-UHFFFAOYSA-N
inchikey Usage: babel [-i<input-type>] <name> [-o<output-type>] <name>
inchikey MJAAGSVSCDPYPI-UHFFFAOYSA-N

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