Bergmann, (CH2)5, initial abstraction of H from dihydrobenzene. TS2, G = -659.356146 (-659.356146

DOI: 10.14469/hpc/14562 Metadata

Created: 2024-08-17 09:52

Last modified: 2024-08-17 17:33

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
EHAJOM-3-6-5-2-6-5-3-2-3.gjf 2KB chemical/x-gaussian-input Gaussian input file
EHAJOM-3-6-5-2-6-5-3-2-3.log 841KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 42MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 67MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/14546 Mechanism of the Masamune-Bergman reaction

Subject Keywords

KeywordValue
Gibbs_Energy -659.356146
inchi InChI=1S/C11H13.C6H7/c1-2-4-6-8-10-11-9-7-5-3-1;1-2-4-6-5-3-1/h1-3H,6,8-11H2;1-5H,6H2/b3-1-;
inchikey BOZPACMYOIEMBJ-SPNQZIMRSA-N

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