WUDBED

DOI: 10.14469/hpc/14672 Metadata

Created: 2024-10-12 16:17

Last modified: 2024-10-12 17:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
WUDBED.gjf 5KB chemical/x-gaussian-input Gaussian input file
WUDBED.log 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 117MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 10KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 192MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
Gibbs_Energy -2131.324301
inchi InChI=1S/2C12H24Si2.4Li/c2*1-11(9-13(3,4)5)12(2)10-14(6,7)8;;;;/h2*1-8H3;;;;
inchi InChI=1S/2C12H24Si2.4Li/c2*1-11(9-13(3,4)5)12(2)10-14(6,7)8;;;;/h2*1-8H3;;;;/b2*12-11-;;;;
inchi InChI=1S/2C12H24Si2.4Li/c2*1-11(9-13(3,4)5)12(2)10-14(6,7)8;;;;/h2*1-8H3;;;;
inchikey WCNPVGXQUALTAB-CSTOBFANSA-N
inchikey WCNPVGXQUALTAB-UHFFFAOYSA-N

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