GAJXOH

DOI: 10.14469/hpc/8194 Metadata

Created: 2021-05-09 09:46

Last modified: 2021-05-09 10:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 11KB chemical/x-gaussian-input Gaussian input file
gaussian.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 83MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 14KB 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/2C18H33P.2CN.C.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-2;;/h2*16-18H,1-15H2;;;;/q;;;;;-2/p+2
inchikey IQRZNDIEPNDSAW-UHFFFAOYSA-P

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