RAKLOF tri-selenide

DOI: 10.14469/hpc/3750 Metadata

Created: 2018-03-02 06:42

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 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 263MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 10KB 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/C24H60N2P4Se5/c1-17(2)27(31,18(3)4)25-29(21(9)10,22(11)12)33-35-34-30(23(13)14,24(15)16)26-28(32,19(5)6)20(7)8/h17-24,27-30H,1-16H3
inchi InChI=1S/C24H60N2P4Se5/c1-17(2)27(18(3)4)25-28(19(5)6,20(7)8)32-35(31-27)33-29(21(9)10,22(11)12)26-30(34-35,23(13)14)24(15)16/h17-24,27-30H,1-16H3
inchi InChI=1S/C24H60N2P4Se5/c1-17(2)27(31,18(3)4)25-29(21(9)10,22(11)12)33-35-34-30(23(13)14,24(15)16)26-28(32,19(5)6)20(7)8/h17-24,27-30H,1-16H3
inchikey XYYOWBSTSOBMJR-UHFFFAOYSA-N
inchikey QMHPGPKFAWWWNQ-UHFFFAOYSA-N
inchikey XYYOWBSTSOBMJR-UHFFFAOYSA-N

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