H3S(+)...HS(-) in diethylsulfide TZVPPD

DOI: 10.14469/hpc/1250 Metadata

Created: 2016-08-10 13:02

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 5KB chemical/x-gaussian-input Gaussian input file
gaussian.log 915KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 14MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 3KB chemical/x-cml 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/H3S.8H2S.2HS.H/h1H3;8*1H2;2*1H;
inchi InChI=1S/H3S.8H2S.2HS.H2/h1H3;8*1H2;3*1H
inchikey ATGPICSKVBLDSX-UHFFFAOYSA-N
inchikey JLJOEJIIJJIRHA-UHFFFAOYSA-N

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