TS C-O cleavage, one boron, two amine, G = -2363.793639 (Reactants -2,363.854025) DG = 37.9 IRC reverse

DOI: 10.14469/hpc/15020 Metadata

Created: 2025-03-03 05:19

Last modified: 2025-03-03 11:01

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-2-2.gjf 5KB chemical/x-gaussian-input Gaussian input file
checkpoint-2-2.log 4MB chemical/x-gaussian-log Gaussian log file

Member of collection / collaboration

DOIDescription
10.14469/hpc/14981 Catalytic amidation : One boron, two amine

Subject Keywords

KeywordValue
inchi InChI=1S/C14H14NO.C13H15BClNO2.C7H5O2.H2O/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;15-13-9-5-4-8-12(13)14(17,18)16-10-11-6-2-1-3-7-11;8-7(9)6-4-2-1-3-5-6;/h1-10H,11,15H2;1-9,17-18H,10,16H2;1-5H;1H2
inchikey LGGHSBIKQBDOMO-UHFFFAOYSA-N

Edit