TS7: o-Cl-Ph-B two boron G = -2788.768493 + second benzylamine on B, -chlorine rotamer => Heading to -3115.336167. Actually -3115.336336

DOI: 10.14469/hpc/11911 Metadata

Created: 2022-11-24 09:54

Last modified: 2022-11-29 15:05

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-5-4-10-6-7-4-2-14.gjf 5KB chemical/x-gaussian-input Gaussian input file
checkpoint-5-4-10-6-7-4-2-14.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 30MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry
rawbinaryarray.baf 48MB chemical/x-rawbinaryarray Raw Binary Array File

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 -3115.336336
inchi InChI=1S/C20H21B2Cl2NO3.C14H14NO.C7H5O2/c1-27-21(17-11-5-7-13-19(17)23)28-22(26,18-12-6-8-14-20(18)24)25-15-16-9-3-2-4-10-16;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6/h2-14,26H,15,25H2,1H3;1-10H,11,15H2;1-5H
inchikey IJJKMQVYJSOANO-UHFFFAOYSA-N

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