Bergmann, (Et)2, initial abstraction of H from dihydrobenzene., TS2, G = -621.265041

DOI: 10.14469/hpc/14569 Metadata

Created: 2024-08-18 07:32

Last modified: 2024-08-18 08:04

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
EHAJOM-3-6-5-2-6-7-2.gjf 2KB chemical/x-gaussian-input Gaussian input file
EHAJOM-3-6-5-2-6-7-2.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 39MB 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 -621.265041
inchi InChI=1S/C10H13.C6H7/c1-3-5-7-9-10-8-6-4-2;1-2-4-6-5-3-1/h7,9-10H,3-4H2,1-2H3;1-5H,6H2/b10-9-;
inchikey JILIGVJHKRMRSO-KVVVOXFISA-N

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