Start point 3 for C-O break, B-p-CN-Ph, Benzoic acid/benzylamine, Def-SVPP, G = -1630.469844

DOI: 10.14469/hpc/11772 Metadata

Created: 2022-11-10 14:44

Last modified: 2022-11-15 16:05

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-3-2-2-4.gjf 3KB chemical/x-gaussian-input Gaussian input file
checkpoint-3-2-2-4.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 15MB 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 -1630.469844
inchi InChI=1S/C22H21BN2O3.C7H6O2/c1-27-23(21-14-12-18(16-24)13-15-21,25-17-19-8-4-2-5-9-19)28-22(26)20-10-6-3-7-11-20;8-7(9)6-4-2-1-3-5-6/h2-15H,17,25H2,1H3;1-5H,(H,8,9)
inchi InChI=1S/C29H27BN2O5/c1-37(38-36-29(34)26-15-9-4-10-16-26)30(27-19-17-23(21-31)18-20-27,32-22-24-11-5-2-6-12-24)35-28(33)25-13-7-3-8-14-25/h2-20H,22,32H2,1H3
inchi InChI=1S/C22H21BN2O3.C7H6O2/c1-27-23(21-14-12-18(16-24)13-15-21,25-17-19-8-4-2-5-9-19)28-22(26)20-10-6-3-7-11-20;8-7(9)6-4-2-1-3-5-6/h2-15H,17,25H2,1H3;1-5H,(H,8,9)
inchikey MTCNYOJLGUUEJG-UHFFFAOYSA-N
inchikey FNAVGIHWKDQGHR-UHFFFAOYSA-N

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