Start point 3 for C-O break, alt- B-Ph, Benzoic acid/benzylamine, G = -1538.274613 => alt H-bond G = -1538.280574

DOI: 10.14469/hpc/11722 Metadata

Created: 2022-11-07 08:38

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
checkpoint-3-2-2-2.gjf 3KB chemical/x-gaussian-input Gaussian input file
checkpoint-3-2-2-2.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 14MB 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 -1538.280574
inchi InChI=1S/C21H22BNO3.C7H6O2/c1-25-22(20-15-9-4-10-16-20,23-17-18-11-5-2-6-12-18)26-21(24)19-13-7-3-8-14-19;8-7(9)6-4-2-1-3-5-6/h2-16H,17,23H2,1H3;1-5H,(H,8,9)
inchi InChI=1S/C28H28BNO5/c1-35(36-34-28(32)25-18-10-4-11-19-25)29(26-20-12-5-13-21-26,30-22-23-14-6-2-7-15-23)33-27(31)24-16-8-3-9-17-24/h2-21H,22,30H2,1H3
inchi InChI=1S/C21H22BNO3.C7H6O2/c1-25-22(20-15-9-4-10-16-20,23-17-18-11-5-2-6-12-18)26-21(24)19-13-7-3-8-14-19;8-7(9)6-4-2-1-3-5-6/h2-16H,17,23H2,1H3;1-5H,(H,8,9)
inchikey RACBSDFDKVFNBO-UHFFFAOYSA-N
inchikey PDYQRAYOBLFUIL-UHFFFAOYSA-N

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