difluoroOxetane to lactone conversion, TS, IRC

DOI: 10.14469/hpc/10816 Metadata

Created: 2022-08-06 16:26

Last modified: 2022-08-07 07:31

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint 2.gjf 1KB chemical/x-gaussian-input Gaussian input file
checkpoint 2.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 2KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
inchi InChI=1S/C4H5FO2.CHFO/c5-3-1-2-4(6)7;2-1-3/h1,3H,2H2,(H,6,7);1H/b3-1+;
inchi InChI=1S/C5H6F2O3/c6-2-3(5(7)10)1-4(8)9/h2-3,5H,1H2,(H,8,9)/t3-,5+/m1/s1
inchi InChI=1S/C4H5FO2.CHFO/c5-3-1-2-4(6)7;2-1-3/h1,3H,2H2,(H,6,7);1H/b3-1+;
inchikey WFJGKBMIVPXZGY-KSMVGCCESA-N
inchikey HVHZFVNDVKIPFX-WUJLRWPWSA-N
inchikey WFJGKBMIVPXZGY-KSMVGCCESA-N

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