cpTiCh

DOI: 10.14469/hpc/367 Metadata

Created: 2016-04-10 19:20

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 1KB chemical/x-gaussian-input Gaussian input file
gaussian.log 36KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 8MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 3KB chemical/x-cml Optimised geometry
wavefunction.wfn 841KB chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
inchi InChI=1S/C7H7.C5H5.Ti/c1-2-4-6-7-5-3-1;1-2-4-5-3-1;/h1-7H;1-5H;
inchikey Usage: babel [-i<input-type>] <name> [-o<output-type>] <name>
inchikey UGMSNGMGUIZFOA-UHFFFAOYSA-N
inchikey Usage: babel [-i<input-type>] <name> [-o<output-type>] <name>
inchikey UGMSNGMGUIZFOA-UHFFFAOYSA-N

Edit