O6 NBO

DOI: 10.14469/hpc/15258 Metadata

Created: 2025-05-31 13:36

Last modified: 2025-05-31 14:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
O6.gjf 559 chemical/x-gaussian-input Gaussian input file
O6.log 697KB chemical/x-gaussian-log Gaussian log file
O6.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 837 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 -450.664869
inchi InChI=1S/3O2/c3*1-2
inchi InChI=1S/O6/c1-2-4-6-5-3-1
inchi InChI=1S/3O2/c3*1-2
inchikey IERFMOXUAANTKX-UHFFFAOYSA-N
inchikey UFZZXWOJIVYZPJ-UHFFFAOYSA-N

Edit