BOB cycle, o-Cl-Ph-B and benzoic acid, TS4 @wB97XD, Def2-SVPP, benzylamine, G =-2672.374144

DOI: 10.14469/hpc/11758 Metadata

Created: 2022-11-09 07:02

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-2-2-2-2-9-2-2-4-2-2-2-9-9-2-8-2-2-5-11-4-11-3-2-2-2.gjf 4KB chemical/x-gaussian-input Gaussian input file
gaussian-2-2-2-2-9-2-2-4-2-2-2-9-9-2-8-2-2-5-11-4-11-3-2-2-2.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 19MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 9KB 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 -2672.374144
inchi InChI=1S/C33H27B2Cl2NO5/c36-30-22-12-10-20-28(30)34(41-32(26-16-6-2-7-17-26)38-24-25-14-4-1-5-15-25)43-35(40,29-21-11-13-23-31(29)37)42-33(39)27-18-8-3-9-19-27/h1-23,38,40H,24H2
inchikey PCFYKNAYTFYGEC-UHFFFAOYSA-N

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