Me3Si-CC-He(+) Cs wB97XD/6-31G(d,p) G=-487.734479

DOI: 10.14469/hpc/5685 Metadata

Created: 2019-05-23 17:25

Last modified: 2019-05-23 18:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 1KB chemical/x-gaussian-input Gaussian input file
gaussian.log 174KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 1KB 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
Gibbs_Energy -487.734479
inchi InChI=1S/C5H9Si.He/c1-5-6(2,3)4;/h2-4H3;
inchi InChI=1S/C5H9HeSi/c1-7(2,3)5-4-6/h1-3H3
inchi InChI=1S/C5H9Si.He/c1-5-6(2,3)4;/h2-4H3;
inchikey KZWBYFHNASKRNZ-UHFFFAOYSA-N
inchikey ZZYZRQWJIQAPJS-UHFFFAOYSA-N

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