HCAr(2+)CH linear WFN

DOI: 10.14469/hpc/3554 Metadata

Created: 2018-01-01 10:25

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 499 chemical/x-gaussian-input Gaussian input file
gaussian.log 90KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 811KB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 710 application/xml Optimised geometry
wavefunction.wfn 56KB chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

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

Subject Keywords

KeywordValue
inchi InChI=1S/2CH.Ar/h2*1H;
inchi InChI=1S/C2H2Ar/c1-3-2/h1-2H
inchi InChI=1S/2CH.Ar/h2*1H;
inchikey DEPLKVVINDEOAT-UHFFFAOYSA-N
inchikey BCZVKPYTOMLXAT-UHFFFAOYSA-N
inchikey DEPLKVVINDEOAT-UHFFFAOYSA-N

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