OH-Benzoic acid dimer. B3LYP+GD3+BJ, Def2-TZVPP, G = -992.431491

DOI: 10.14469/hpc/12316 Metadata

Created: 2023-02-28 17:26

Last modified: 2025-03-02 16:59

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 2KB chemical/x-gaussian-input Gaussian input file
benzoic-acid-dimer.log 784KB chemical/x-gaussian-log Gaussian log file
checkpoint1.fchk 25MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/14990 Catalytic amidation: Reactants and Product

Subject Keywords

KeywordValue
Gibbs_Energy -992.431491
inchi InChI=1S/2C7H6O3/c2*8-6-4-2-1-3-5(6)7(9)10/h2*1-4,8H,(H,9,10)
inchi InChI=1S/C14H12O6/c15-11-7-3-1-5-9(11)13-17-21-19-14(20-22-18-13)10-6-2-4-8-12(10)16/h1-8,15-16H
inchi InChI=1S/2C7H6O3/c2*8-6-4-2-1-3-5(6)7(9)10/h2*1-4,8H,(H,9,10)
inchikey ADQFMKPSVPIXTE-UHFFFAOYSA-N
inchikey VHBSECWYEFJRNV-UHFFFAOYSA-N

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