TS3 C-O break, rotamer6, Def2-SVPP, using B-Ph, benzylamine and benzoic acid, G = -1538.223218

DOI: 10.14469/hpc/11688 Metadata

Created: 2022-11-03 07:34

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
B-Ph-2.gjf 3KB chemical/x-gaussian-input Gaussian input file
B-Ph-2.log 996KB chemical/x-gaussian-log Gaussian log file
checkpoint-23.fchk 13MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 8KB 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 -1538.223218
inchi InChI=1S/C21H22BNO3.C7H6O2/c1-25-22(20-15-9-4-10-16-20)26-21(24,19-13-7-3-8-14-19)23-17-18-11-5-2-6-12-18;8-7(9)6-4-2-1-3-5-6/h2-16H,17,23H2,1H3;1-5H,(H,8,9)/t21-;/m0./s1
inchi InChI=1S/C14H14NO.C7H8BO2.C7H6O2/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;1-10-8(9)7-5-3-2-4-6-7;8-7(9)6-4-2-1-3-5-6/h1-10H,11,15H2;2-6H,1H3;1-5H,(H,8,9)
inchi InChI=1S/C21H22BNO3.C7H6O2/c1-25-22(20-15-9-4-10-16-20)26-21(24,19-13-7-3-8-14-19)23-17-18-11-5-2-6-12-18;8-7(9)6-4-2-1-3-5-6/h2-16H,17,23H2,1H3;1-5H,(H,8,9)/t21-;/m0./s1
inchikey WXVMBVBJKDVIAZ-UHFFFAOYSA-N
inchikey HZXCFYMRYNFSSN-BOXHHOBZSA-N

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