O5, NBO

DOI: 10.14469/hpc/15253 Metadata

Created: 2025-05-28 08:30

Last modified: 2025-05-31 13:37

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
O5-4.gjf 467 chemical/x-gaussian-input Gaussian input file
O5-4.log 439KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 742 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 -375.528580
inchi InChI=1S/O3.O2/c1-3-2;1-2
inchi InChI=1S/O5/c1-2-4-5-3-1
inchi InChI=1S/O3.O2/c1-3-2;1-2
inchikey CPQSKYTYISRNLT-UHFFFAOYSA-N
inchikey RFDWCZFWCIPOQN-UHFFFAOYSA-N

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