Se(Se)4 Wiberg D2h chloroform, Def2-TZVPPD

DOI: 10.14469/hpc/3722 Metadata

Created: 2018-02-24 14:13

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 6KB chemical/x-gaussian-input Gaussian input file
gaussian.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 16MB 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/3724 Hypervalent or not? A fluxional triselenide.

Subject Keywords

KeywordValue
inchi InChI=1S/CH2NSe3.CH2NSe2/c2-1-3-5-4-1;2-1(3)4/h2H2;(H2,2,3)
inchi InChI=1S/C2H4N2Se5/c3-1-5-9(6-1)7-2(4)8-9/h3-4H2
inchi InChI=1S/CH2NSe3.CH2NSe2/c2-1-3-5-4-1;2-1(3)4/h2H2;(H2,2,3)
inchikey XJIFVKKWTCDFCN-UHFFFAOYSA-N
inchikey OVJUWQKPLUHFTL-UHFFFAOYSA-N
inchikey XJIFVKKWTCDFCN-UHFFFAOYSA-N

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