C4O6 => 2CO2 + 2CO, C2 symmetry, water, IRC

DOI: 10.14469/hpc/10606 Metadata

Created: 2022-06-12 05:58

Last modified: 2022-06-22 06:55

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-4-4.gjf 801 chemical/x-gaussian-input Gaussian input file
checkpoint-4-4.log 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 4MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 1KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/10619 Dioxane tetraketone - an ACS molecule of the week with a mystery

Subject Keywords

KeywordValue
inchi InChI=1S/C4O6/c5-1-2(6)10-4(8)3(7)9-1
inchi InChI=1S/2C2O3/c2*3-1-2(4)5
inchi InChI=1S/C4O6/c5-1-2(6)10-4(8)3(7)9-1
inchikey WBHICAWASPYOHL-UHFFFAOYSA-N
inchikey HSGQGDZBXRYCHL-UHFFFAOYSA-N
inchikey WBHICAWASPYOHL-UHFFFAOYSA-N

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