Pinacol rearrangement, Def2-TZVPP, ring migration, Me migration, G = -465.372994

DOI: 10.14469/hpc/12687 Metadata

Created: 2023-06-14 12:33

Last modified: 2023-06-18 14:23

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-9-3-2.gjf 1KB chemical/x-gaussian-input Gaussian input file
checkpoint-9-3-2.log 816KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 12MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 25MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/12683 Spivey

Subject Keywords

KeywordValue
Gibbs_Energy -465.372994
inchi InChI=1S/C8H15O.H2O/c1-7-5-3-4-6-8(7,2)9;/h9H,3-6H2,1-2H3;1H2/t8-;/m1./s1
inchikey MIWXHYTUAOWWBO-DDWIOCJRSA-N

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