BOB cycle, o-Cl-Ph-B and benzoic acid, GS@wB97XD, C2 symmetry, tricycle intermediate, Def2-SVPP, G = -2345.977240

DOI: 10.14469/hpc/11760 Metadata

Created: 2022-11-09 09:58

Last modified: 2022-11-09 11:11

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
gaussian-3-10-12-7-3-2-2-9-2-14-4-8-3-3.gjf 3KB chemical/x-gaussian-input Gaussian input file
gaussian-3-10-12-7-3-2-2-9-2-14-4-8-3-3.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 13MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 7KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/11700 Molecule collection for catalytic amidation using a single-boron catalyst model for B(OR)3 and B(OR)R'

Subject Keywords

KeywordValue
Gibbs_Energy -2345.977240
inchi InChI=1S/C26H18B2Cl2O5/c29-23-17-9-7-15-21(23)27-31-25(19-11-3-1-4-12-19)32-28(35-27,22-16-8-10-18-24(22)30)34-26(33-27)20-13-5-2-6-14-20/h1-18H
inchikey HWYFPIDGJGCLIE-UHFFFAOYSA-N

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