TS3 C-O break, Def2-SVPP, using B-2,6-OH-Ph, benzylamine and benzoic acid, G = -1688.559831, DG = 31.9

DOI: 10.14469/hpc/11731 Metadata

Created: 2022-11-07 19:57

Last modified: 2022-11-09 11:11

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
ts-2-6-6-2.gjf 4KB chemical/x-gaussian-input Gaussian input file
ts-2-6-6-2.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 14MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 9KB 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 -1688.559831
inchi InChI=1S/C14H14NO.C7H8BO4.C7H6O2/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;1-12-8(11)7-5(9)3-2-4-6(7)10;8-7(9)6-4-2-1-3-5-6/h1-10H,11,15H2;2-4,9-10H,1H3;1-5H,(H,8,9)
inchikey FNGUZGZBVAQOJW-UHFFFAOYSA-N

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