HeCo6(CO)15 NBO Wiberg Def2-TZVPPD

DOI: 10.14469/hpc/3633 Metadata

Created: 2018-02-16 08:25

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 7KB chemical/x-gaussian-input Gaussian input file
gaussian.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 0 chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 0 application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/3587 Hypervalent helium

Subject Keywords

KeywordValue
inchi InChI=1S/15CO.6Co.He/c15*1-2;;;;;;;
inchikey QDRVZIWFGKRODI-UHFFFAOYSA-N

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