I8 wfx

DOI: 10.14469/hpc/2842 Metadata

Created: 2017-08-04 14:32

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 55KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 3MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 992 application/xml 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/I2.6I/c1-2;;;;;;
inchi InChI=1S/I8/c1-8(2,3,4,5,6)7
inchi InChI=1S/I2.6I/c1-2;;;;;;
inchikey CNHJMDNVZJVLEC-UHFFFAOYSA-N
inchikey RXCXXKGXHMQUBE-UHFFFAOYSA-N
inchikey CNHJMDNVZJVLEC-UHFFFAOYSA-N

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