O7, Cs symmetry, NBO

DOI: 10.14469/hpc/15246 Metadata

Created: 2025-05-23 09:01

Last modified: 2025-05-28 08:31

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
O7.gjf 596 chemical/x-gaussian-input Gaussian input file
O7.log 932KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 2MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 971 chemical/x-cml Optimised geometry
Rawbinaryarray.baf 8MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/15228 Cyclo-Heptasulfur, S7 – a classic anomeric effect discovered during a pub lunch!

Subject Keywords

KeywordValue
Gibbs_Energy -525.777956
inchi InChI=1S/O3.2O2/c1-3-2;2*1-2
inchi InChI=1S/O7/c1-2-4-6-7-5-3-1
inchi InChI=1S/O3.2O2/c1-3-2;2*1-2
inchikey XWKKKIWXNGYPEE-UHFFFAOYSA-N
inchikey AGIJUFNNYWPAIF-UHFFFAOYSA-N

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