Benzoic acid + benzylamine as complex supermolecule, B3LYP+GD3+BJ/Def2-SVPP, DCM, G = -747.031721

DOI: 10.14469/hpc/11885 Metadata

Created: 2022-11-16 09:03

Last modified: 2022-11-20 10:54

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
ts-2-6-9.gjf 2KB chemical/x-gaussian-input Gaussian input file
ts-2-6-9.log 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 3MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB 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 -747.031721
inchi InChI=1S/C7H9N.C7H6O2/c8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6/h1-5H,6,8H2;1-5H,(H,8,9)
inchi InChI=1S/C14H15NO2/c16-14(13-9-5-2-6-10-13)17-18-15-11-12-7-3-1-4-8-12/h1-10,15-16H,11H2
inchi InChI=1S/C7H9N.C7H6O2/c8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6/h1-5H,6,8H2;1-5H,(H,8,9)
inchikey LSVCPWJBMJZXFX-UHFFFAOYSA-N
inchikey YAQDPZIUXFPKJQ-UHFFFAOYSA-N

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