TS3 C-O break, Def2-SVPP, using B-2,6-diipr-Ph, benzylamine and benzoic acid, G = -1773.791940

DOI: 10.14469/hpc/11719 Metadata

Created: 2022-11-06 19:40

Last modified: 2022-11-07 16:34

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
ts-2-6-5-2.gjf 5KB chemical/x-gaussian-input Gaussian input file
ts-2-6-5-2.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 19MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 11KB 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 -1773.791940
inchi InChI=1S/C27H34BNO3.C7H6O2/c1-20(2)24-17-12-18-25(21(3)4)26(24)28(31-5)32-27(30,23-15-10-7-11-16-23)29-19-22-13-8-6-9-14-22;8-7(9)6-4-2-1-3-5-6/h6-18,20-21H,19,29H2,1-5H3;1-5H,(H,8,9)/t27-;/m1./s1
inchi InChI=1S/C14H14NO.C13H20BO2.C7H6O2/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;1-9(2)11-7-6-8-12(10(3)4)13(11)14(15)16-5;8-7(9)6-4-2-1-3-5-6/h1-10H,11,15H2;6-10H,1-5H3;1-5H,(H,8,9)
inchi InChI=1S/C27H34BNO3.C7H6O2/c1-20(2)24-17-12-18-25(21(3)4)26(24)28(31-5)32-27(30,23-15-10-7-11-16-23)29-19-22-13-8-6-9-14-22;8-7(9)6-4-2-1-3-5-6/h6-18,20-21H,19,29H2,1-5H3;1-5H,(H,8,9)/t27-;/m1./s1
inchikey UNQHTAALEHUQIO-UHFFFAOYSA-N
inchikey RIGADNPOSHGDCO-HZPIKELBSA-N

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