ArB(OH)2-cyclic-trimer+benzoic+amine-ts, Def2-TZVPP, (Reactants -4,197.462894) DG = 26.9, (lowest cyclic) ==> TS for amine complex, -4197.428524, DG = 21.6, DDG = -5.35 IRC Forward

DOI: 10.14469/hpc/15087 Metadata

Created: 2025-04-01 06:38

Last modified: 2025-04-01 08:53

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-2-3.gjf 7KB chemical/x-gaussian-input Gaussian input file
checkpoint-2-3.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 339MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 16KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 570MB chemical/x-rawbinaryarray Raw Binary Array 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
inchi InChI=1S/C32H30B3Cl3N2O3.C7H9N.2C7H6O2/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;8-6-7-4-2-1-3-5-7;2*8-7(9)6-4-2-1-3-5-6/h1-22H,23-24,39-40H2;1-5H,6,8H2;2*1-5H,(H,8,9)
inchikey JWUSFKOAEYFZEZ-UHFFFAOYSA-N

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