Benzoic acid dimer. B3LYP+GD3+BJ/Def2-SVPP, G =-840.915833

DOI: 10.14469/hpc/11680 Metadata

Created: 2022-11-02 16:53

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
benzoic-acid-dimer.gjf 1KB chemical/x-gaussian-input Gaussian input file
benzoic-acid-dimer.log 734KB chemical/x-gaussian-log Gaussian log file
checkpoint1.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 -840.915833
inchi InChI=1S/2C7H6O2/c2*8-7(9)6-4-2-1-3-5-6/h2*1-5H,(H,8,9)
inchi InChI=1S/C14H12O4/c1-3-7-11(8-4-1)13-15-19-17-14(18-20-16-13)12-9-5-2-6-10-12/h1-10H
inchi InChI=1S/2C7H6O2/c2*8-7(9)6-4-2-1-3-5-6/h2*1-5H,(H,8,9)
inchikey AHHRXYTUSBYPBT-UHFFFAOYSA-N
inchikey WXBLLCUINBKULX-UHFFFAOYSA-N

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