HCCCH WFN

DOI: 10.14469/hpc/3336 Metadata

Created: 2017-11-29 07:21

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 550 chemical/x-gaussian-input Gaussian input file
gaussian.log 734KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 698KB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 772 application/xml Optimised geometry
wavefunction.wfn 36KB chemical/x-gaussian-wavefunction 'Wavefunction'

Member of

DOIDescription
10.14469/hpc/3333 FAIR data for Octet expansion and hypervalence in dimethylidyne-λ6-sulfane.

Metadata

KeyValue
inchi InChI=1S/C3H2/c1-3-2/h1-2H
inchikey OUSWHEMIRJJMAW-UHFFFAOYSA-N

Edit