Pinacol rearrangement

DOI: 10.14469/hpc/12669 Metadata

Created: 2023-06-12 10:25

Last modified: 2023-06-13 17:01

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
pinacol.gjf 1KB chemical/x-gaussian-input Gaussian input file
pinacol.log 927KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry
rawbinaryarray.baf 3MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/1769 The Pinacol rearrangement.

Subject Keywords

KeywordValue
Gibbs_Energy -387.489180
inchi InChI=1S/C6H13O.H2O/c1-5(2)6(3,4)7;/h7H,1-4H3;1H2
inchi InChI=1S/C5H10O.CH3.H2O/c1-4(2)5(3)6;;/h6H,1-3H3;1H3;1H2
inchi InChI=1S/C6H13O.H2O/c1-5(2)6(3,4)7;/h7H,1-4H3;1H2
inchikey IDYJQKKQYWAXDS-UHFFFAOYSA-N
inchikey KOMFWUFHTFQHSZ-UHFFFAOYSA-N

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