NCNH3OH, 8 waters RP

DOI: 10.14469/hpc/357 Metadata

Created: 2016-04-05 14:09

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 6KB chemical/x-gaussian-input Gaussian input file
gaussian.log 6MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 16MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 3KB 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/CH3N2.8H2O.HO/c2-1-3;;;;;;;;;/h2H3;8*1H2;1H
inchikey Usage: babel [-i<input-type>] <name> [-o<output-type>] <name>
inchikey NEXBXPYCBHPOFM-UHFFFAOYSA-N
inchikey Usage: babel [-i<input-type>] <name> [-o<output-type>] <name>
inchikey NEXBXPYCBHPOFM-UHFFFAOYSA-N

Edit