Ne-Cage d2d NBO

DOI: 10.14469/hpc/6518 Metadata

Created: 2019-12-21 15:27

Last modified: 2019-12-26 07:20

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 50MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 4KB 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 -3944.508679
inchi InChI=1S/Ne.H8O20Si8/c;1-21-9-22(2)12-25(5)14-23(3,10-21)16-27(7)17-24(4,11-21)15-26(6,13-22)19-28(8,18-25)20-27/h;1-8H/t;21-,22+,23-,24+,25+,26-,27+,28-
inchi InChI=1S/H8NeO20Si8/c2-22-10-23(3)13-25(5)14-24(4,11-22)16-28(8)1-20(29(1,9,19-25)21(1)28)27(1,7,15-23)17-26(6,12-22)18-28/h2-9H/t22-,23+,24-,25+,26+
inchi InChI=1S/Ne.H8O20Si8/c;1-21-9-22(2)12-25(5)14-23(3,10-21)16-27(7)17-24(4,11-21)15-26(6,13-22)19-28(8,18-25)20-27/h;1-8H/t;21-,22+,23-,24+,25+,26-,27+,28-
inchikey DLXRCHWOMLZAIL-WGSPSOMMSA-N
inchikey UXOTZJTXTNWIRX-IOAMGIDXSA-N

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