trioxapropellane dissociation to CO + CO2

DOI: 10.14469/hpc/11162 Metadata

Created: 2022-09-15 08:02

Last modified: 2022-09-18 07:15

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-56.gjf 424 chemical/x-gaussian-input Gaussian input file
checkpoint-56.log 248KB chemical/x-gaussian-log Gaussian log file
checkpoint-56.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 828 chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
Gibbs_Energy -301.804625
inchi InChI=1S/C2O3/c3-2-4-1-5-2
inchi InChI=1S/CO2.CO/c2-1-3;1-2
inchi InChI=1S/C2O3/c3-2-4-1-5-2
inchikey XXLDWSKFRBJLMX-UHFFFAOYSA-N
inchikey QJHBOUPWBMGREN-UHFFFAOYSA-N

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