ArB(OH)2-cyclic-boroxine-trimer+benzoic+amine-ts, Def2-TZVPP, G = -4197.419997, DG = 26.9, (lowest cyclic) IRC forward - original

DOI: 10.14469/hpc/15009 Metadata

Created: 2025-02-27 14:18

Last modified: 2025-03-25 13:21

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
IRC.gjf 7KB chemical/x-gaussian-input Gaussian input file
IRC.log 3MB chemical/x-gaussian-log Gaussian log file

Member of collection / collaboration

DOIDescription
10.14469/hpc/15076 Catalytic amidation: ArB(OH)2-cyclic-trimer+benzoic+amine-ts, Def2-TZVPP, G =-4197.420062, DG = 26.9, (lowest cyclic, Reactants -4,197.462894). IRC paths

Subject Keywords

KeywordValue
Gibbs_Energy -4197.420179
inchi InChI=1S/C32H30B3Cl3N2O3.C14H13NO.C7H6O2.H2O/c36-30-20-10-7-17-27(30)33-41-34(28-18-8-11-21-31(28)37,39-23-25-13-3-1-4-14-25)43-35(42-33,29-19-9-12-22-32(29)38)40-24-26-15-5-2-6-16-26;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;/h1-22H,23-24,39-40H2;1-10H,11H2,(H,15,16);1-5H,(H,8,9);1H2
inchikey JPKSUCYOPUNJLE-UHFFFAOYSA-N

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