Benzoic acid dimer. B3LYP+GD3+BJ/TZVPP G = -841.901916/-841.898900 (-420.950958 per monomer )

DOI: 10.14469/hpc/12078 Metadata

Created: 2022-12-21 14:11

Last modified: 2025-05-02 15:27

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation. At 1M concentration (24.4 atm) DG = -841.898900 or 1.8926 kcal/mol lower)

Files

FilenameSizeTypeDescription
benzoic-acid-dimer.gjf 1KB chemical/x-gaussian-input Gaussian input file
benzoic-acid-dimer.log 690KB chemical/x-gaussian-log Gaussian log file
checkpoint1.fchk 21MB 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

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/15177 Isolated monomer

Subject Keywords

KeywordValue
Gibbs_Energy -841.901916
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

Edit