N-Benzylbenzamide dimer. B3LYP+GDs+BJ/Def2-SVPP, G = -1341.351187

DOI: 10.14469/hpc/11682 Metadata

Created: 2022-11-02 19:15

Last modified: 2022-11-07 16:32

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
N-benzylbenzamide-dimer.gjf 3KB chemical/x-gaussian-input Gaussian input file
N-benzylbenzamide-dimer.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 11MB 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 -1341.351187
inchi InChI=1S/2C14H13NO/c2*16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h2*1-10H,11H2,(H,15,16)
inchi InChI=1S/C28H26N2O2/c1-5-13-23(14-6-1)21-29-27(25-17-9-3-10-18-25)31-34-30(22-24-15-7-2-8-16-24)28(32-33-29)26-19-11-4-12-20-26/h1-20H,21-22H2
inchi InChI=1S/2C14H13NO/c2*16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h2*1-10H,11H2,(H,15,16)
inchikey YFDSXDSYTKMRIJ-UHFFFAOYSA-N
inchikey AMHAXKGDRSRFRC-UHFFFAOYSA-N

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