2B-2amine => -3115.336167 Product => -3,115.354776 => -3115.370930

DOI: 10.14469/hpc/11907 Metadata

Created: 2022-11-24 08:00

Last modified: 2022-12-10 13:13

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
8-5.gjf 5KB chemical/x-gaussian-input Gaussian input file
8-5.log 12MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 32MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 12KB 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 -3115.370930
inchi InChI=1S/C20H21B2Cl2NO3.C14H13NO.C7H6O2/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,11H2,(H,15,16);1-5H,(H,8,9)
inchikey POKRVDBJOAYUTR-UHFFFAOYSA-N

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